Summary

IMPPAT Phytochemical identifier: IMPHY005489

Phytochemical name: 2-Methylhexanoic acid

Synonymous chemical names:
2-methyl-hexanoate, 2-methylhexanoic-acid

External chemical identifiers:
CID:20653, ChEMBL:CHEMBL1789229, ChEBI:138489, FDASRS:LUK37N0QM8, SureChEMBL:SCHEMBL22555, MolPort-001-788-496

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Chemical structure information

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

InChI:
InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

InChIKey:
CVKMFSAVYPAZTQ-UHFFFAOYSA-N

DeepSMILES:
CCC=O)O))CCCC

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: 1.077

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Chemical structure download