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COCONUT Compound

PENTANE

CNP0486380.0 · C5H12 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NamePENTANE
IUPAC Namepentane
COCONUT IDCNP0486380.0
CAS109-66-0, 68476-43-7, 68476-55-1, 68647-60-9, 70955-08-7, 107949-95-1, Pentane 109-66-0
InChIKeyOFBQJSOFQDEBGM-UHFFFAOYSA-N
InChIInChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
SMILESCCCCC

Properties

Molecular FormulaC5H12
Molecular Weight72.15
Exact Mass72.09390
Log P (ALogP)2.20
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.47
NP-likeness0.10

Classification

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

Reported in GR-MAPs Plants

Andrographis paniculata as “Andrographis paniculata” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT

References (4)

  1. 10.1016/0031-9422(85)80062-5
  2. 10.1016/S0031-9422(00)80640-8
  3. 10.1080/10412905.1991.9697935
  4. 10.1096/fj.06-6927com

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.