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COCONUT Compound

2-ETHYLBUTYRIC ACID

CNP0174903.0 · C6H12O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name2-ETHYLBUTYRIC ACID
IUPAC Name2-ethylbutanoic acid
COCONUT IDCNP0174903.0
CAS88-09-5
InChIKeyOXQGTIUCKGYOAA-UHFFFAOYSA-N
InChIInChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
SMILESCCC(CC)C(=O)O

Properties

Molecular FormulaC6H12O2
Molecular Weight116.16
Exact Mass116.08373
Log P (ALogP)1.51
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.61
NP-likeness0.39

Classification

NP PathwayFatty acids
NP SuperclassFatty Acids and Conjugates
NP ClassBranched fatty acids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty acids and conjugates

Reported in GR-MAPs Plants

Pelargonium graveolens as “Pelargonium graveolens” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (2)

  1. 10.1016/J.CHROMA.2004.03.057
  2. 10.1021/JF60197A010

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.