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COCONUT Compound

DOTRIACONTANE

CNP0300860.0 · C32H66 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameDOTRIACONTANE
IUPAC Namedotriacontane
COCONUT IDCNP0300860.0
CAS544-85-4
InChIKeyQHMGJGNTMQDRQA-UHFFFAOYSA-N
InChIInChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

Properties

Molecular FormulaC32H66
Molecular Weight450.88
Exact Mass450.51645
Log P (ALogP)12.73
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds29
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.10
NP-likeness0.08

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassHydrocarbons
Chemical SuperclassHydrocarbons
Chemical ClassSaturated hydrocarbons
Chemical SubclassAlkanes

Reported in GR-MAPs Plants

Plantago ovata as “Plantago ovata” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT
Cestrum nocturnum as “Cestrum nocturnum” in COCONUT

References (34)

  1. 10.1002/ARDP.19803130303
  2. 10.1002/JCCS.197600017
  3. 10.1002/JPS.2600561041
  4. 10.1002/JPS.2600561139
  5. 10.1007/978-94-007-7395-0_12
  6. 10.1007/BF00573559
  7. 10.1007/S00217-004-0943-0
  8. 10.1007/S13205-017-0835-1
  9. 10.1007/s13205-017-0835-1
  10. 10.1016/0031-9422(81)83045-2
  11. 10.1016/0031-9422(89)80222-5
  12. 10.1016/0031-9422(96)00241-5
  13. 10.1016/J.JPBA.2009.01.038
  14. 10.1016/J.PHYTOCHEM.2005.10.012
  15. 10.1016/S0031-9422(00)81318-7
  16. 10.1016/S0031-9422(00)86533-4
  17. 10.1016/S0031-9422(00)88097-8
  18. 10.1016/S0031-9422(00)88491-5
  19. 10.1016/S0031-9422(00)88495-2
  20. 10.1016/S0031-9422(00)90054-2
  21. 10.1016/S0305-1978(02)00076-5
  22. 10.1016/S0367-326X(01)00327-6
  23. 10.1021/JF960927B
  24. 10.1021/NP50008A001
  25. 10.1055/S-0028-1097371
  26. 10.1055/S-0028-1097532
  27. 10.1055/S-0028-1099475
  28. 10.1055/S-0028-1099866
  29. 10.1055/S-2006-957420
  30. 10.1055/S-2006-957995
  31. 10.1080/10412905.1991.9697932
  32. 10.1080/14786410903246868
  33. 10.1186/2193-1801-3-253
  34. 10.1271/bbb1961.45.645

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.