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COCONUT Compound

HEXADECANE

CNP0250856.0 · C16H34 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameHEXADECANE
IUPAC Namehexadecane
COCONUT IDCNP0250856.0
CAS544-76-3
InChIKeyDCAYPVUWAIABOU-UHFFFAOYSA-N
InChIInChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
SMILESCCCCCCCCCCCCCCCC

Properties

Molecular FormulaC16H34
Molecular Weight226.45
Exact Mass226.26605
Log P (ALogP)6.49
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds13
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.31
NP-likeness0.15

Classification

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

Reported in GR-MAPs Plants

Tagetes erecta as “Tagetes erecta” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Plantago ovata as “Plantago ovata” in COCONUT
Piper auritum as “Piper auritum” in COCONUT
Terminalia chebula as “Terminalia chebula” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT

References (84)

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  2. 10.1002/(SICI)1099-1573(199906)13:4<329::AID-PTR458>3.0.CO;2-U
  3. 10.1002/CBDV.201800531
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  6. 10.1007/S00709-019-01372-4
  7. 10.1007/S10600-011-9905-5
  8. 10.1007/S11104-010-0583-Z
  9. 10.1007/S11306-007-0058-2
  10. 10.1007/s10600-009-9209-1
  11. 10.1016/0031-9422(90)83036-Z
  12. 10.1016/0031-9422(92)80160-G
  13. 10.1016/0031-9422(95)00183-8
  14. 10.1016/0305-1978(95)00026-Q
  15. 10.1016/J.BSE.2016.02.030
  16. 10.1016/J.CHROMA.2014.10.058
  17. 10.1016/J.FOODCHEM.2008.09.107
  18. 10.1016/J.FOODCHEM.2012.09.111
  19. 10.1016/J.INDCROP.2012.02.029
  20. 10.1016/J.INDCROP.2014.04.048
  21. 10.1016/J.PHYTOCHEM.2005.07.016
  22. 10.1016/J.RENENE.2017.12.012
  23. 10.1016/S0031-9422(00)81276-5
  24. 10.1016/S0031-9422(00)81427-2
  25. 10.1016/S0031-9422(00)88097-8
  26. 10.1016/S0031-9422(00)94756-3
  27. 10.1016/S0031-9422(82)85033-4
  28. 10.1016/S0305-1978(99)00075-7
  29. 10.1016/S0367-326X(01)00327-6
  30. 10.1016/S0367-326X(99)00057-X
  31. 10.1016/S0378-8741(01)00274-4
  32. 10.1016/S0378-8741(02)00172-1
  33. 10.1021/JF00019A020
  34. 10.1021/JF00025A025
  35. 10.1021/JF00034A033
  36. 10.1021/JF00087A036
  37. 10.1021/JF00112A014
  38. 10.1021/JF00120A031
  39. 10.1021/JF60230A021
  40. 10.1021/JF960927B

Showing 40 of 84. 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.