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COCONUT Compound

octane

CNP0286567.0 · C8H18 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Nameoctane
IUPAC Nameoctane
COCONUT IDCNP0286567.0
CAS111-65-9, 31372-91-5, 9065-92-3
InChIKeyTVMXDCGIABBOFY-UHFFFAOYSA-N
InChIInChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
SMILESCCCCCCCC

Properties

Molecular FormulaC8H18
Molecular Weight114.23
Exact Mass114.14085
Log P (ALogP)3.37
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.48
NP-likeness0.31

Classification

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

Reported in GR-MAPs Plants

Chrysopogon zizanioides as “Chrysopogon zizanioides” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT

References (29)

  1. 10.1006/JFCA.1999.0841
  2. 10.1007/s10600-009-9209-1
  3. 10.1007/s10886-014-0498-x
  4. 10.1016/0031-9422(82)80025-3
  5. 10.1016/0031-9422(82)80138-6
  6. 10.1016/J.RENENE.2017.12.012
  7. 10.1016/S0031-9422(00)86412-2
  8. 10.1016/S0031-9422(02)00396-5
  9. 10.1016/S0031-9422(97)00730-9
  10. 10.1016/S0305-1978(02)00037-6
  11. 10.1016/j.cgh.2013.02.015
  12. 10.1021/JF00019A020
  13. 10.1021/JF00034A033
  14. 10.1021/JF00111A026
  15. 10.1021/JF00120A031
  16. 10.1021/JF60224A025
  17. 10.1021/JF9911850
  18. 10.1021/jf00120a031
  19. 10.1055/S-0028-1097637
  20. 10.1055/S-2006-957420
  21. 10.1080/10286020290028992
  22. 10.1080/10412905.1992.9698149
  23. 10.1080/10412905.1993.9698184
  24. 10.1080/10412905.1993.9698205
  25. 10.1080/10412905.1994.9698359
  26. 10.1088/1752-7155/8/1/014001
  27. 10.1248/CPB.30.4518
  28. 10.1515/ZNB-1992-0324
  29. 10.7235/HORT.2013.12200

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.