Np mrd loader

Record Information
Version2.0
Created at2024-09-11 08:28:31 UTC
Updated at2024-09-11 08:28:31 UTC
NP-MRD IDNP0336929
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthyl (2E,6Z)-dodecadienoate
DescriptionEthyl (2E,6Z)-dodecadienoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl (2E,6Z)-dodecadienoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Ethyl (2E,6Z)-dodecadienoate has been detected, but not quantified in, pomes. This could make ethyl (2E,6Z)-dodecadienoate a potential biomarker for the consumption of these foods.
Structure
Thumb
Synonyms
ValueSource
Ethyl (2E,6Z)-dodecadienoic acidGenerator
Ethyl (2E,6Z)-dodeca-2,6-dienoateHMDB
Chemical FormulaC14H24O2
Average Mass224.3392 Da
Monoisotopic Mass224.17763 Da
IUPAC Nameethyl (2E,6Z)-dodeca-2,6-dienoate
Traditional Nameethyl (2E,6Z)-dodeca-2,6-dienoate
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/CC\C=C\C(=O)OCC
InChI Identifier
InChI=1S/C14H24O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h8-9,12-13H,3-7,10-11H2,1-2H3/b9-8-,13-12+
InChI KeyAASSLPGKTZCKLS-YILALFFRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.28ALOGPS
logP4.85ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity70.41 m³·mol⁻¹ChemAxon
Polarizability27.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031015
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003007
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6438206
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available