Summary

IMPPAT Phytochemical identifier: IMPHY015567

Phytochemical name: cis-3-Hexenyl isovalerate

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

External chemical identifiers:
CID:5367681, ChEBI:172060, ZINC:ZINC000012153709, FDASRS:L9KN8775G8, SureChEMBL:SCHEMBL573191

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Chemical structure information

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

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: 1.24

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Chemical structure download