|
Menu

COCONUT Compound

Octane-2,3-dione

CNP0172779.0 · C8H14O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameOctane-2,3-dione
IUPAC Nameoctane-2,3-dione
COCONUT IDCNP0172779.0
CAS585-25-1
InChIKeyXCBBNTFYSLADTO-UHFFFAOYSA-N
InChIInChI=1S/C8H14O2/c1-3-4-5-6-8(10)7(2)9/h3-6H2,1-2H3
SMILESCCCCCC(=O)C(C)=O

Properties

Molecular FormulaC8H14O2
Molecular Weight142.20
Exact Mass142.09938
Log P (ALogP)1.72
TPSA34.14
H-Bond Donors / Acceptors0 / 2
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.43
NP-likeness0.76

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassOxygenated hydrocarbons
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbonyl compounds

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT

References (6)

  1. 10.1002/FFJ.1588
  2. 10.1002/HLCA.19720550603
  3. 10.1016/J.IJFOODMICRO.2008.10.017
  4. 10.1021/JF801220B
  5. 10.1021/jf00121a024
  6. 10.1088/1752-7155/8/1/014001

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.