|
Menu

COCONUT Compound

hexadecanal

CNP0198736.0 · C16H32O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namehexadecanal
IUPAC Namehexadecanal
COCONUT IDCNP0198736.0
CAS629-80-1, 629-80-1 (unlabeled)
InChIKeyNIOYUNMRJMEDGI-UHFFFAOYSA-N
InChIInChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3
SMILESCCCCCCCCCCCCCCCC=O

Properties

Molecular FormulaC16H32O
Molecular Weight240.43
Exact Mass240.24532
Log P (ALogP)5.67
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds14
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.28
NP-likeness0.82

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassFatty aldehydes
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty aldehydes

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Ajuga chamaepitys as “Ajuga chamaepitys” in COCONUT

References (32)

  1. 10.1002/FFJ.1547
  2. 10.1007/BF00636583
  3. 10.1007/S11306-016-1051-4
  4. 10.1016/0031-9422(88)80124-9
  5. 10.1016/0031-9422(88)87020-1
  6. 10.1016/0031-9422(91)84185-U
  7. 10.1016/0031-9422(93)85405-G
  8. 10.1016/J.BSE.2016.02.030
  9. 10.1016/J.FOODCHEM.2008.09.107
  10. 10.1016/J.JEP.2012.12.019
  11. 10.1016/J.LWT.2018.05.011
  12. 10.1016/S0031-9422(00)80558-0
  13. 10.1016/S0165-022X(00)00079-8
  14. 10.1016/j.jep.2012.12.019
  15. 10.1016/j.micres.2018.01.003
  16. 10.1021/JF0402633
  17. 10.1021/NP010551I
  18. 10.1021/NP50107A008
  19. 10.1021/NP50114A011
  20. 10.1023/A:1015205716921
  21. 10.1038/NBT.2488
  22. 10.1038/nbt.2488
  23. 10.1055/S-2006-957420
  24. 10.1055/S-2006-960872
  25. 10.1076/1388-0209(200004)3821-1FT106
  26. 10.1080/0972060X.2014.895210
  27. 10.1080/10412905.1995.9698581
  28. 10.1080/10412905.1997.9700728
  29. 10.1080/10412905.1999.9701111
  30. 10.1089/ind.2013.0013
  31. 10.1248/CPB.32.797
  32. 10.3390/MOLECULES15107006

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.