Summary
IMPPAT Phytochemical identifier: IMPHY011198
Phytochemical name: ethyl (9E,12E)-octadeca-9,12-dienoate
Synonymous chemical names:9,12-octadecadienoic acid ethyl ester 2175, 9,12-octadecadienoic acid, ethyl ester, 9- 12-octadecenoic acid methyl ether, ethyl (z,z)-9,12-octadecadienoate
External chemical identifiers:CID:5365672, ZINC:ZINC000004215860, SureChEMBL:SCHEMBL2019416
Chemical structure information
SMILES:
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCInChI:
InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8+,12-11+InChIKey:
FMMOOAYVCKXGMF-MVKOLZDDSA-NDeepSMILES:
CCCCC/C=C/C/C=C/CCCCCCCC=O)OCCFunctional groups:
C/C=C/C, COC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire 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: 0.875
Chemical structure download