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COCONUT Compound

TETRADECANAL

CNP0200880.0 · C14H28O · View on COCONUT ↗

2D Structure

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Identifiers

NameTETRADECANAL
IUPAC Nametetradecanal
COCONUT IDCNP0200880.0
CAS124-25-4, 511542-15-7
InChIKeyUHUFTBALEZWWIH-UHFFFAOYSA-N
InChIInChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3
SMILESCCCCCCCCCCCCCC=O

Properties

Molecular FormulaC14H28O
Molecular Weight212.38
Exact Mass212.21402
Log P (ALogP)4.89
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds12
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.33
NP-likeness0.92

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

Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT
Acorus calamus as “Acorus calamus” in COCONUT
Azadirachta indica as “Azadirachta indica” in COCONUT
Cinnamomum verum as “Cinnamomum zeylanicum” in COCONUT

References (34)

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  4. 10.1007/BF02118429
  5. 10.1016/0031-9422(88)87020-1
  6. 10.1016/0031-9422(90)83036-Z
  7. 10.1016/J.ACA.2004.09.082
  8. 10.1016/J.JEP.2012.12.019
  9. 10.1016/J.LWT.2018.05.011
  10. 10.1016/J.PHYTOCHEM.2009.06.013
  11. 10.1016/S0031-9422(00)80558-0
  12. 10.1016/S0925-5214(02)00250-8
  13. 10.1016/j.jep.2012.12.019
  14. 10.1016/j.micres.2018.01.003
  15. 10.1021/JF00046A030
  16. 10.1021/JF0402633
  17. 10.1021/JF60228A025
  18. 10.1021/JF991395C
  19. 10.1023/A:1015205716921
  20. 10.1055/S-2006-957420
  21. 10.1055/S-2006-960872
  22. 10.1073/PNAS.93.8.3280
  23. 10.1080/0972060X.2010.10643835
  24. 10.1080/0972060X.2014.895210
  25. 10.1080/10412905.1993.9698179
  26. 10.1080/10412905.1994.9698401
  27. 10.1080/10412905.1995.9698462
  28. 10.1080/10412905.1995.9698581
  29. 10.1080/10412905.1996.9700565
  30. 10.1080/10412905.2002.9699883
  31. 10.1080/10412905.2010.9700320
  32. 10.1248/CPB.54.725
  33. 10.1248/CPB.54.936
  34. 10.1271/BBB1961.55.1655

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.