Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002439

Phytochemical name: Isobutyl isovalerate

Synonymous chemical names:
isobutyl isovalerate, (syn_ isobutyl isovalerate), 2-methylpropyl 3-methylbutanoate

External chemical identifiers:
CID:CID_11514, ChEBI:CHEBI:89086, ZINC:ZINC000001566476, FDASRS:6VCJ0UB168, SureChEMBL:SCHEMBL128660, MolPort-003-937-664

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Chemical structure information

SMILES:
CC(COC(=O)CC(C)C)C

InChI:
InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3

InChIKey:
KEBDNKNVCHQIJU-UHFFFAOYSA-N

DeepSMILES:
CCCOC=O)CCC)C))))))C

Functional groups:
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: 0.238

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Chemical structure download