Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002515

Phytochemical name: cis-3-Hexenyl isovalerate

Synonymous chemical names:
cis-3-hexenyl isovalerate, cis-hexenyl isovalerate, (2)-3-hexenyl isovalerate, (z)-3-hexenyl isovalerate, (z)- hex-3-en-1-yl valerate, (z)-3-hexenyi isovalerate

External chemical identifiers:
CID:CID_5367681, ChEBI:CHEBI:172060, ZINC:ZINC000012153709, FDASRS:L9KN8775G8, SureChEMBL:SCHEMBL573191

---

Chemical structure information

SMILES:
CC/C=C\CCOC(=O)CC(C)C

InChI:
InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-

InChIKey:
AIQLNKITFBJPFO-WAYWQWQTSA-N

DeepSMILES:
CC/C=C\CCOC=O)CCC)C

Functional groups:
C/C=C\C, 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: 1.24

---

Chemical structure download