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COCONUT Compound

OCTACOSANE

CNP0298040.0 · C28H58 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameOCTACOSANE
IUPAC Nameoctacosane
COCONUT IDCNP0298040.0
CAS630-02-4
InChIKeyZYURHZPYMFLWSH-UHFFFAOYSA-N
InChIInChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC

Properties

Molecular FormulaC28H58
Molecular Weight394.77
Exact Mass394.45385
Log P (ALogP)11.17
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds25
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.13
NP-likeness0.09

Classification

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

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Withania somnifera as “Withania somnifera” in COCONUT
Styrax officinale as “Styrax officinalis” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT
Cestrum nocturnum as “Cestrum nocturnum” in COCONUT

References (71)

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Showing 40 of 71. 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.