Summary

IMPPAT Phytochemical identifier: IMPHY015990

Phytochemical name: cis-3-Hexenyl hexanoate

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

External chemical identifiers:
CID:5352543, ChEMBL:CHEMBL3187552, ChEBI:171813, ZINC:ZINC000014438721, FDASRS:UYX8RFU917, SureChEMBL:SCHEMBL310613, MolPort-003-960-112

---

Chemical structure information

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

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=CCC

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

---

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

---

Chemical structure download