Summary

IMPPAT Phytochemical identifier: IMPHY015391

Phytochemical name: 4-Octenoic acid, methyl ester

Synonymous chemical names:
4-octenoic acid, methyl ester

External chemical identifiers:
CID:5366856, ChEBI:171743, SureChEMBL:SCHEMBL3506096

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Chemical structure information

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

InChI:
InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+

InChIKey:
SSPBQLGVUAXSMH-AATRIKPKSA-N

DeepSMILES:
CCC/C=C/CCC=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: 1.215

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Chemical structure download