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COCONUT Compound

2-Decanone

CNP0137224.0 · C10H20O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name2-Decanone
IUPAC Namedecan-2-one
COCONUT IDCNP0137224.0
CAS693-54-9
InChIKeyZAJNGDIORYACQU-UHFFFAOYSA-N
InChIInChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3
SMILESCCCCCCCCC(C)=O

Properties

Molecular FormulaC10H20O
Molecular Weight156.27
Exact Mass156.15142
Log P (ALogP)3.33
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds7
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.52
NP-likeness0.66

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

Canabis Sativa as “Cannabis sativa” in COCONUT

References (25)

  1. 10.1002/FFJ.2730020106
  2. 10.1002/FFJ.2730060307
  3. 10.1002/FFJ.2730100408
  4. 10.1002/PCA.759
  5. 10.1016/0031-9422(88)87020-1
  6. 10.1016/0031-9422(91)84185-U
  7. 10.1016/J.ACA.2004.09.082
  8. 10.1016/J.CHROMA.2006.12.067
  9. 10.1016/J.FOODCHEM.2018.09.082
  10. 10.1016/S0308-8146(03)00014-1
  11. 10.1021/JF00029A021
  12. 10.1021/JF00068A014
  13. 10.1021/JF60201A022
  14. 10.1021/JF60218A022
  15. 10.1021/JF9911850
  16. 10.1021/NP50008A001
  17. 10.1023/A:1015205716921
  18. 10.1055/S-0028-1097777
  19. 10.1055/S-0028-1097798
  20. 10.1080/10412905.1989.9697787
  21. 10.1080/10412905.1991.9697956
  22. 10.1088/1752-7155/8/1/014001
  23. 10.1096/fj.06-6927com
  24. 10.1271/BBB1961.55.1655
  25. 10.3390/MOLECULES24112053

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.