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COCONUT Compound

1-octanol

CNP0368614.0 · C8H18O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name1-octanol
IUPAC Nameoctan-1-ol
COCONUT IDCNP0368614.0
CAS111-87-5, 68603-15-6, 78510-02-8, 220713-26-8, 67700-96-3
InChIKeyKBPLFHHGFOOTCA-UHFFFAOYSA-N
InChIInChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
SMILESCCCCCCCCO

Properties

Molecular FormulaC8H18O
Molecular Weight130.23
Exact Mass130.13577
Log P (ALogP)2.34
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds6
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.55
NP-likeness0.83

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassFatty alcohols
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty alcohols

Reported in GR-MAPs Plants

Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Terminalia chebula as “Terminalia chebula” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT

References (121)

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  38. 10.1021/JF010219C
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Showing 40 of 121. 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.