Summary

IMPPAT Phytochemical identifier: IMPHY017894

Phytochemical name: 2-Methyloctanoic acid

Synonymous chemical names:
2-methyl octanoic acid

External chemical identifiers:
CID:94251, FDASRS:J9RJN5ZZ0S, SureChEMBL:SCHEMBL301103, MolPort-006-114-873

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Chemical structure information

SMILES:
CCCCCCC(C(=O)O)C

InChI:
InChI=1S/C9H18O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)

InChIKey:
YSEQNZOXHCKLOG-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC=O)O))C

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: 1.154

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Chemical structure download