2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-(dibutylamino)propanoate (CHEM043209)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:42:14 UTC
Update Date2016-11-09 01:22:53 UTC
Accession NumberCHEM043209
Identification
Common Name2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl 3-(dibutylamino)propanoate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-{2-[(2-{[3-(dibutylamino)propanoyl]oxy}ethoxy)methyl]-2-{[2-(prop-2-enoyloxy)ethoxy]methyl}butoxy}ethyl prop-2-enoic acidGenerator
Chemical FormulaC29H51NO9
Average Molecular Mass557.725 g/mol
Monoisotopic Mass557.356 g/mol
CAS Registry Number195008-76-5
IUPAC Name2-{2-[(2-{[3-(dibutylamino)propanoyl]oxy}ethoxy)methyl]-2-{[2-(prop-2-enoyloxy)ethoxy]methyl}butoxy}ethyl prop-2-enoate
Traditional Name2-{2-[(2-{[3-(dibutylamino)propanoyl]oxy}ethoxy)methyl]-2-{[2-(prop-2-enoyloxy)ethoxy]methyl}butoxy}ethyl prop-2-enoate
SMILESCCCCN(CCCC)CCC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C
InChI IdentifierInChI=1S/C29H51NO9/c1-6-11-14-30(15-12-7-2)16-13-28(33)39-22-19-36-25-29(10-5,23-34-17-20-37-26(31)8-3)24-35-18-21-38-27(32)9-4/h8-9H,3-4,6-7,10-25H2,1-2,5H3
InChI KeyWWJHAKKEEILBDP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Acrylic acid ester
  • Acrylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Tertiary amine
  • Tertiary aliphatic amine
  • Dialkyl ether
  • Ether
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility0.0038 g/LALOGPS
logP4.45ALOGPS
logP4.92ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)10.1ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area109.83 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity150.31 m³·mol⁻¹ChemAxon
Polarizability64.88 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9547770000-59b3f422fdef104b7ec9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9515320000-9320af2fd58fac1d0af8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9334100000-879d7c23fcf95c3d14f1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uk9-9441030000-7a45dfecf7133123bb73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uk9-9742220000-fc660f57473267acf208Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0umi-9410000000-08e6f2cb88e423d9d37cSpectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available