Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000548

Phytochemical name: cis-3-Hexenyl hexanoate

Synonymous chemical names:
(z)-3-hexenylsohexanoate, (z )-3-hexenyl hexanoate, (z)-3-hexenyl hexanoate, (z)-3-hexenyi hexanoate

External chemical identifiers:
CID:CID_5352543, ChEMBL:CHEMBL3187552, ChEBI:CHEBI:171813, ZINC:ZINC000014438721, FDASRS:UYX8RFU917, SureChEMBL:SCHEMBL310613, MolPort-003-960-112

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Chemical structure information

SMILES:
CCCCCC(=O)OCC/C=C\CC

InChI:
InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-

InChIKey:
RGACQXBDYBCJCY-ALCCZGGFSA-N

DeepSMILES:
CCCCCC=O)OCC/C=C\CC

Functional groups:
COC(C)=O, C/C=C\C

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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: 1.139

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Chemical structure download