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COCONUT Compound

PENTACOSANE

CNP0328343.0 · C25H52 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NamePENTACOSANE
IUPAC Namepentacosane
COCONUT IDCNP0328343.0
CAS629-99-2, 121578-13-0
InChIKeyYKNWIILGEFFOPE-UHFFFAOYSA-N
InChIInChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC

Properties

Molecular FormulaC25H52
Molecular Weight352.69
Exact Mass352.40690
Log P (ALogP)10.00
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds22
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.17
NP-likeness0.10

Classification

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

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Artemisia annua as “Artemisia Annua” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Plantago ovata as “Plantago ovata” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT
Cestrum nocturnum as “Cestrum nocturnum” in COCONUT

References (90)

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  7. 10.1002/JSFA.2740091108
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  19. 10.1016/0031-9422(91)84185-U
  20. 10.1016/0031-9422(95)00403-T
  21. 10.1016/0031-9422(96)00241-5
  22. 10.1016/0305-1978(91)90071-7
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  25. 10.1016/J.INDCROP.2014.04.048
  26. 10.1016/J.JPBA.2009.01.038
  27. 10.1016/J.PHYTOCHEM.2009.06.013
  28. 10.1016/J.SUPFLU.2017.09.008
  29. 10.1016/S0031-9422(00)00292-2
  30. 10.1016/S0031-9422(00)85772-6
  31. 10.1016/S0031-9422(00)88097-8
  32. 10.1016/S0031-9422(02)00542-3
  33. 10.1016/S0031-9422(97)01124-2
  34. 10.1016/S0031-9422(98)00661-X
  35. 10.1016/S0165-022X(00)00079-8
  36. 10.1016/S0305-1978(02)00076-5
  37. 10.1016/S0367-326X(03)00151-5
  38. 10.1016/S0367-326X(99)00057-X
  39. 10.1016/j.indcrop.2010.05.011
  40. 10.1016/j.jep.2022.115738

Showing 40 of 90. See all references on COCONUT.

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.