N-3,7-DIMETHYL-2,6-OCTADIENYLCYCLOPROPYLCARBOXAMIDE (CHEM005440)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:02:12 UTC
Update Date2016-11-09 01:09:32 UTC
Accession NumberCHEM005440
Identification
Common NameN-3,7-DIMETHYL-2,6-OCTADIENYLCYCLOPROPYLCARBOXAMIDE
ClassSmall Molecule
DescriptionAn N-(3,7-dimethylocta-2,6-dien-1-yl)cyclopropanecarboxamide in which the double bond at position 2 adopts an E-configuration.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2E)-N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamideChEBI
(e)-N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamideChEBI
FEMA 4267 (e form)ChEBI
N-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]cyclopropanecarboxamideChEBI
N-[(2E)-3,7-Dimethyl-2,6-octadienyl]cyclopropanecarboxamideChEBI
N-[(2Z)-3,7-Dimethylocta-2,6-dienyl]cyclopropanecarboxamideHMDB
N-[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]cyclopropanecarboximidateGenerator
Chemical FormulaC14H23NO
Average Molecular Mass221.339 g/mol
Monoisotopic Mass221.178 g/mol
CAS Registry Number744251-93-2
IUPAC NameN-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]cyclopropanecarboxamide
Traditional NameN-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]cyclopropanecarboxamide
SMILESCC(C)=CCC\C(C)=C\CNC(=O)C1CC1
InChI IdentifierInChI=1S/C14H23NO/c1-11(2)5-4-6-12(3)9-10-15-14(16)13-7-8-13/h5,9,13H,4,6-8,10H2,1-3H3,(H,15,16)/b12-9+
InChI KeyUKNMSFRSBQONET-FMIVXFBMSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMonocyclic monoterpenoids
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
  • Cyclopropanecarboxylic acid or derivatives
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
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 Solubility0.086 g/LALOGPS
logP3.83ALOGPS
logP2.99ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)16.22ChemAxon
pKa (Strongest Basic)-0.59ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity69.68 m³·mol⁻¹ChemAxon
Polarizability27.55 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-9300000000-8b6134db22152ed4fb17Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-4890000000-9a9b0f09a14a5bc124b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014r-9610000000-2cc88c42b780bc084c4bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9100000000-d4d872c9b12b5df72875Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1190000000-8fcef029e1f9b2c8c37bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9770000000-89b8b1256ed3ed4aed15Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-34925186fd61da40e7d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0190000000-035fbe2146db96e545d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-9540000000-e8a520e7dfabc8a6c809Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-66697a9f4ecf9f1dd5ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01bc-9120000000-ef2f76d44af2e27f8446Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-e7a66179b3922de5d61bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-115570d33c8ea120bab7Spectrum
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 IDHMDB0032240
FooDB IDFDB009327
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID9833352
ChEBI ID173636
PubChem Compound ID11658617
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=25455494
2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
6. EAFUS: Everything Added to Food in the United States.
7. The lipid handbook with CD-ROM