Summary

IMPPAT Phytochemical identifier: IMPHY013035

Phytochemical name: Methyl (E)-2-octenoate

Synonymous chemical names:
methyl (e)2-octenoate, methyl(e)-2-octenoate

External chemical identifiers:
CID:11040937, ChEBI:169330, ZINC:ZINC000031284479

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Chemical structure information

SMILES:
CCCCC/C=CC(=O)OC

InChI:
InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,3-6H2,1-2H3/b8-7-

InChIKey:
CJBQSBZJDJHMLF-FPLPWBNLSA-N

DeepSMILES:
CCCCC/C=CC=O)OC

Functional groups:
C/C=CC(=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: 1.478

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Chemical structure download