Undecanedioic acid (CHEM010732)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:27:19 UTC
Update Date2016-11-09 01:14:15 UTC
Accession NumberCHEM010732
Identification
Common NameUndecanedioic acid
ClassSmall Molecule
DescriptionAn alpha,omega-dicarboxylic acid that is nonane with two carboxylic acid groups at positions C-1 and C-9.
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,11-Undecanedioic acidChEBI
1,9-Nonanedicarboxylic acidChEBI
Hendecanedioic acidChEBI
Undecanedionic acidChEBI
1,11-UndecanedioateGenerator
1,9-NonanedicarboxylateGenerator
HendecanedioateGenerator
UndecanedionateGenerator
UndecanedioateGenerator
Chemical FormulaC11H20O4
Average Molecular Mass216.274 g/mol
Monoisotopic Mass216.136 g/mol
CAS Registry Number1852-04-6
IUPAC Nameundecanedioic acid
Traditional Nameundecanedioic acid
SMILESOC(=O)CCCCCCCCCC(O)=O
InChI IdentifierInChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)
InChI KeyLWBHHRRTOZQPDM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.44 g/LALOGPS
logP2.41ALOGPS
logP2.71ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)4.65ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity55.74 m³·mol⁻¹ChemAxon
Polarizability24.74 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9800000000-db85d280b172836331b1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00dr-9770000000-a2d73ceb282e8a18157eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)splash10-014i-0290000000-7ae807700c28584d2e28Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-0f6t-2900000000-3f0c97ba1c386d655464Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-0fr2-9230000000-6e48936ad64fc2b1149bSpectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0pc0-9400000000-6a74432b9f7f56219843Spectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0udi-3900000000-e126e8f774ea9180ce4dSpectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-0udi-3900000000-cb662d0a491d85433784Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-0pc0-9400000000-001aea13ac806299ab1fSpectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-0udj-0910000000-9adbb3ad23909d9d4e78Spectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-0udi-0910000000-1d421e549e1033a05df1Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0fr2-0940000000-35fc1c6ae29a4b119c97Spectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-014j-0690000000-83bc5df70a0bb38f9135Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0930000000-92c504d7493b68533709Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00r2-1910000000-84e296521dd0030ce164Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01td-9500000000-a014eaf3810192591c95Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0390000000-8d3496492a9c0c8977b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-1970000000-690951ba65eb6d7209eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9400000000-c06fbfff105dafce2635Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-1920000000-1af20d2caa8369d83f79Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aps-9300000000-1eeafdbc57daff924152Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9100000000-0a7400e1d784601b32e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0390000000-9163a48488a98a354cdeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1920000000-ee6e1dd82e64cf1046a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054p-8900000000-7c2f170d31d14a2e1a37Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0000888
FooDB IDFDB022300
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN ID5846
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID15037
ChEBI ID73713
PubChem Compound ID15816
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=131675
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=2331533
3. Durham, Lois J.; McLeod, Donald J.; Cason, James. Hendecanedioic acid. Organic Syntheses (1958), 38 34-7.
4. Claire M, Jacotot B, Robert L: Characterization of lipids associated with macromolecules of the intercellular matrix of human aorta. Connect Tissue Res. 1976;4(2):61-71.
5. Matsumoto M, Kuhara T, Inoue Y, Shinka T, Matsumoto I, Kajita M: Mass spectrometric identification of 2-hydroxydodecanedioic acid and its homologues in urine from patients with hopantenate therapy during clinical episode. Biomed Environ Mass Spectrom. 1990 Mar;19(3):171-5.