Summary

IMPPAT Phytochemical identifier: IMPHY006010

Phytochemical name: 3-Methylvaleric acid

Synonymous chemical names:
3-methyl valeric acid, 3-methylpentanoic acid, 3-methylvaleric acid, beta-methyl-valeric-acid

External chemical identifiers:
CID:7755, ChEMBL:CHEMBL1789215, ChEBI:166883, FDASRS:85FS4Y39LJ, SureChEMBL:SCHEMBL50835, MolPort-000-157-380

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Chemical structure information

SMILES:
CC(CC)CC(=O)O

InChI:
InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

InChIKey:
IGIDLTISMCAULB-UHFFFAOYSA-N

DeepSMILES:
CCCC))CC=O)O

Functional groups:
CC(=O)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 acids and conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Branched fatty acids

NP-Likeness score: 1.026

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Chemical structure download