Summary

IMPPAT Phytochemical identifier: IMPHY015257

Phytochemical name: 2-Ethylhexanoic acid

Synonymous chemical names:
2-ethyl hexanoic acid, 2-ethylhexanoic acid

External chemical identifiers:
CID:8697, ChEMBL:CHEMBL1162485, ChEBI:89058, FDASRS:01MU2J7VVZ, SureChEMBL:SCHEMBL25800, MolPort-001-794-385

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Chemical structure information

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

InChI:
InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

InChIKey:
OBETXYAYXDNJHR-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)O))CC

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: 0.56

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Chemical structure download