Summary

IMPPAT Phytochemical identifier: IMPHY015832

Phytochemical name: Methyl 2-hexenoate

Synonymous chemical names:
methyl (e)-2-hexenoate, methyl e-2-hexenoate, methyl(e)-hex-2-enoate

External chemical identifiers:
CID:5364409, ChEBI:168799, ZINC:ZINC000001850854, FDASRS:X2DDU82182, SureChEMBL:SCHEMBL873967, MolPort-003-896-116

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Chemical structure information

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

InChI:
InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h5-6H,3-4H2,1-2H3/b6-5+

InChIKey:
GFUGBRNILVVWIE-AATRIKPKSA-N

DeepSMILES:
CCC/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: 1.366

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Chemical structure download