Summary

IMPPAT Phytochemical identifier: IMPHY014084

Phytochemical name: Methyl 3-octenoate

Synonymous chemical names:
methyl (e)3-octenoate

External chemical identifiers:
CID:5364697, ChEBI:171757, ZINC:ZINC000001996191, MolPort-006-149-398

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Chemical structure information

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

InChI:
InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h6-7H,3-5,8H2,1-2H3/b7-6+

InChIKey:
HAGXFSMJELVHFJ-VOTSOKGWSA-N

DeepSMILES:
CCCC/C=C/CC=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: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.628

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Chemical structure download