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COCONUT Compound

NONANE

CNP0402619.0 · C9H20 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameNONANE
IUPAC Namenonane
COCONUT IDCNP0402619.0
CAS111-84-2, 66039-00-7, 144637-82-1, 61193-19-9
InChIKeyBKIMMITUMNQMOS-UHFFFAOYSA-N
InChIInChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3
SMILESCCCCCCCCC

Properties

Molecular FormulaC9H20
Molecular Weight128.26
Exact Mass128.15650
Log P (ALogP)3.76
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds6
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.48
NP-likeness0.27

Classification

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

Reported in GR-MAPs Plants

Origanum vulgare as “Origanum vulgare” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT

References (38)

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  24. 10.1071/CH9600367
  25. 10.1071/ch9600367
  26. 10.1080/0972060x.2011.10643975
  27. 10.1080/10412905.1991.9697974
  28. 10.1080/10412905.1992.9698015
  29. 10.1080/10412905.1992.9698149
  30. 10.1080/10412905.1993.9698205
  31. 10.1080/10412905.1993.9698253
  32. 10.1080/10412905.1994.9698418
  33. 10.1080/10412905.2000.9712171
  34. 10.1080/14786419.2010.513685
  35. 10.1088/1752-7155/8/1/014001
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  37. 10.17660/ACTAHORTIC.1999.500.11
  38. 10.4161/BIOE.23808

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.