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COCONUT Compound

1-Pentanol

CNP0244882.0 · C5H12O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name1-Pentanol
IUPAC Namepentan-1-ol
COCONUT IDCNP0244882.0
CAS71-41-0, 30899-19-5, 148587-12-6
InChIKeyAMQJEAYHLZJPGS-UHFFFAOYSA-N
InChIInChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
SMILESCCCCCO

Properties

Molecular FormulaC5H12O
Molecular Weight88.15
Exact Mass88.08882
Log P (ALogP)1.17
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.51
NP-likeness1.07

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassFatty alcohols
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassAlcohols and polyols

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (40)

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  25. 10.1021/jf011456i
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  27. 10.1080/10412905.1992.9698128
  28. 10.1080/10412905.1994.9698398
  29. 10.1080/14786410601129598
  30. 10.1088/1752-7155/8/1/014001
  31. 10.1096/FJ.06-6927COM
  32. 10.1111/J.1365-2621.1985.TB10476.X
  33. 10.1271/BBB1961.45.373
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  37. 10.1271/BBB1961.55.1655
  38. 10.3109/13880208709060907
  39. 10.3136/FSTR.7.200
  40. 10.3166/SDA.22.249-264

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.