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COCONUT Compound

2-PENTADECANONE

CNP0264327.0 · C15H30O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name2-PENTADECANONE
IUPAC Namepentadecan-2-one
COCONUT IDCNP0264327.0
CAS2345-28-0
InChIKeyCJPNOLIZCWDHJK-UHFFFAOYSA-N
InChIInChI=1S/C15H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H2,1-2H3
SMILESCCCCCCCCCCCCCC(C)=O

Properties

Molecular FormulaC15H30O
Molecular Weight226.40
Exact Mass226.22967
Log P (ALogP)5.28
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds12
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.41
NP-likeness0.45

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

Emblica officinalis as “Phyllanthus emblica” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT

References (31)

  1. 10.1002/(SICI)1099-1565(199803/04)9:2<88::AID-PCA384>3.0.CO;2-4
  2. 10.1002/FFJ.1248
  3. 10.1002/FFJ.1547
  4. 10.1002/FFJ.2730100310
  5. 10.1007/BF00989557
  6. 10.1016/0031-9422(83)80097-1
  7. 10.1016/0031-9422(88)87020-1
  8. 10.1016/0031-9422(91)83485-4
  9. 10.1016/0031-9422(95)00183-8
  10. 10.1016/0305-1978(85)90081-X
  11. 10.1016/J.ACA.2004.09.082
  12. 10.1016/J.BSE.2006.03.004
  13. 10.1016/J.BSE.2011.12.008
  14. 10.1016/S0031-9422(02)00542-3
  15. 10.1016/j.bse.2006.03.004
  16. 10.1016/j.bse.2011.12.008
  17. 10.1016/j.micres.2018.01.003
  18. 10.1021/JF00068A014
  19. 10.1021/JF0402633
  20. 10.1021/JF60201A022
  21. 10.1021/NP50008A001
  22. 10.1021/NP50071A043
  23. 10.1039/np9920900323
  24. 10.1055/S-2006-957420
  25. 10.1055/S-2006-960356
  26. 10.1080/10412905.1998.9700881
  27. 10.1088/1752-7155/8/1/014001
  28. 10.1089/JMF.2007.0679
  29. 10.1246/BCSJ.42.3591
  30. 10.3390/MOLECULES18021368
  31. 10.3891/ACTA.CHEM.SCAND.21-2076

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.