|
Menu

COCONUT Compound

4-methyl-2-oxopentanoic acid

CNP0271985.0 · C6H10O3 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name4-methyl-2-oxopentanoic acid
IUPAC Name4-methyl-2-oxo-pentanoic acid
COCONUT IDCNP0271985.0
CAS816-66-0
InChIKeyBKAJNAXTPSGJCU-UHFFFAOYSA-N
InChIInChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
SMILESCC(C)CC(=O)C(=O)O

Properties

Molecular FormulaC6H10O3
Molecular Weight130.14
Exact Mass130.06299
Log P (ALogP)0.69
TPSA54.37
H-Bond Donors / Acceptors1 / 2
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.57
NP-likeness0.54

Classification

NP PathwayFatty acids
NP SuperclassFatty Acids and Conjugates
NP ClassOxo fatty acids
Chemical SuperclassOrganic acids and derivatives
Chemical ClassKeto acids and derivatives
Chemical SubclassShort-chain keto acids and derivatives

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT

References (12)

  1. 10.1007/BF00711898
  2. 10.1007/S00299-017-2236-7
  3. 10.1007/S11103-015-0312-3
  4. 10.1007/S11306-012-0464-Y
  5. 10.1007/S11306-016-1051-4
  6. 10.1016/J.POSTHARVBIO.2011.05.014
  7. 10.1038/NBT.2488
  8. 10.1093/pcp/pcn183
  9. 10.1111/TPJ.12747
  10. 10.1186/1471-2229-13-12
  11. 10.3389/FMOLB.2018.00096
  12. 10.3390/METABO4030599

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.