Summary

IMPPAT Phytochemical identifier: IMPHY005931

Phytochemical name: Methyl octadecenoate

Synonymous chemical names:
methyl octadecenoate

External chemical identifiers:
CID:5370350, ZINC:ZINC000086020505, SureChEMBL:SCHEMBL864033

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCC/C=C/C(=O)OC

InChI:
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h17-18H,3-16H2,1-2H3/b18-17+

InChIKey:
CYUVJOWXJUNPHY-ISLYRVAYSA-N

DeepSMILES:
CCCCCCCCCCCCCCC/C=C/C=O)OC

Functional groups:
C/C=C/C(=O)OC

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.825

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Chemical structure download