Summary

IMPPAT Phytochemical identifier: IMPHY015673

Phytochemical name: Ethyl (E)-3-hexenoate

Synonymous chemical names:
ethyl(z)-hex-3-enoate

External chemical identifiers:
CID:5362623, ZINC:ZINC000014438654, FDASRS:R35DY1229O, SureChEMBL:SCHEMBL148958

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Chemical structure information

SMILES:
CC/C=CCC(=O)OCC

InChI:
InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3/b6-5-

InChIKey:
VTSFIPHRNAESED-WAYWQWQTSA-N

DeepSMILES:
CC/C=CCC=O)OCC

Functional groups:
C/C=CC, 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: 1.112

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Chemical structure download