This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Methyl octadeca-9,12-dienoate

PubChem CID: 8203

Connections displayed (default: 10).
Loading graph...

Compound Synonyms Methyl octadeca-9,12-dienoate, (9Z,12Z)-Methyl octadeca-9,12-dienoate, Methyl 9,12-octadecadienoate, 9,12-Octadecadienoic acid, methyl ester, Methyl (9Z,12Z)-9,12-octadecadienoate, METHYLLINOLEATE, 9,12-octadecadienoic acid methyl ester, DTXSID80859199, WTTJVINHCBCLGX-UHFFFAOYSA-N, 9,12-Octadecenoic acid, methyl ester, SY049828, DB-041105, NS00082189
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Wax monoesters
Deep Smiles CCCCCC=CCC=CCCCCCCCC=O)OC
Heavy Atom Count 21.0
Classyfire Class Fatty acyls
Classyfire Subclass Lineolic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 279.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name methyl octadeca-9,12-dienoate
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 6.9
Superclass Lipids and lipid-like molecules
Subclass Lineolic acids and derivatives
Gsk 4 400 Rule False
Molecular Formula C19H34O2
Prediction Swissadme 0.0
Inchi Key WTTJVINHCBCLGX-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.7368421052631579
Logs -6.465
Rotatable Bond Count 15.0
Logd 4.646
Synonyms METHYL linoleic acid, Methyl linoleate, (Z,e)-isomer, Linoleic acid methyl ester, Methyl linoleate, (e,e)-isomer, Methyl linoleate, (e,Z)-isomer, Methyl linoleate, 1-(14)C-labeled, (Z,Z)-isomer, Methyl octadeca-9,12-dienoic acid, 9,12-octadecadienoic acid methyl ester
Esol Class Moderately soluble
Functional Groups CC=CC, COC(C)=O
Compound Name Methyl octadeca-9,12-dienoate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 294.256
Formal Charge 0.0
Monoisotopic Mass 294.256
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 294.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 2.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -4.9723698
Inchi InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3
Smiles CCCCCC=CCC=CCCCCCCCC(=O)OC
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Lineolic acids and derivatives
Np Classifier Superclass Fatty esters