Summary

IMPPAT Phytochemical identifier: IMPHY016685

Phytochemical name: Hexyl 2-methyl-3-pentenoate

Synonymous chemical names:
hexyl 2-methyl-3-pentenoate

External chemical identifiers:
CID:6366072, ChEBI:171830, FDASRS:6ZQ9AGD3IS, SureChEMBL:SCHEMBL3506569

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Chemical structure information

SMILES:
CCCCCCOC(=O)C(/C=C/C)C

InChI:
InChI=1S/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,9,11H,4,6-8,10H2,1-3H3/b9-5+

InChIKey:
BSKRYZBCMPUFRS-WEVVVXLNSA-N

DeepSMILES:
CCCCCCOC=O)C/C=C/C)))C

Functional groups:
C/C=C/C, 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: 0.822

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Chemical structure download