Summary

IMPPAT Phytochemical identifier: IMPHY015009

Phytochemical name: 8,11-Octadecadienoic acid, methyl ester

Synonymous chemical names:
methyl ester of 8,11-octadecadienoic acid

External chemical identifiers:
CID:5319737, ZINC:ZINC000070454263, SureChEMBL:SCHEMBL2272748

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Chemical structure information

SMILES:
CCCCCC/C=C/C/C=C/CCCCCCC(=O)OC

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/h8-9,11-12H,3-7,10,13-18H2,1-2H3/b9-8+,12-11+

InChIKey:
IQTMIKSIMGHIIR-MVKOLZDDSA-N

DeepSMILES:
CCCCCC/C=C/C/C=C/CCCCCCC=O)OC

Functional groups:
C/C=C/C, COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Lineolic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.03

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Chemical structure download