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

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Chemical structure information

SMILES:
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC

InChI:
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-N

DeepSMILES:
CCCCC/C=C/C/C=C/CCCCCCCC=O)OCC

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: 0.875

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Chemical structure download