Summary

IMPPAT Phytochemical identifier: IMPHY017411

Phytochemical name: 4-Hexenoic acid, methyl ester

Synonymous chemical names:
methyl (e)-hex-4-enoate

External chemical identifiers:
CID:5365738, ZINC:ZINC000033841512, SureChEMBL:SCHEMBL1759110

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Chemical structure information

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

InChI:
InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h3-4H,5-6H2,1-2H3/b4-3+

InChIKey:
MEZYCNMPBPQTLK-ONEGZZNKSA-N

DeepSMILES:
C/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: 1.634

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Chemical structure download