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COCONUT Compound

1-Nonacosene

CNP0125929.0 · C29H58 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name1-Nonacosene
IUPAC Namenonacos-1-ene
COCONUT IDCNP0125929.0
CAS18835-35-3
InChIKeyUBMJSQAFNUWJEG-UHFFFAOYSA-N
InChIInChI=1S/C29H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-29H2,2H3
SMILESC=CCCCCCCCCCCCCCCCCCCCCCCCCCCC

Properties

Molecular FormulaC29H58
Molecular Weight406.78
Exact Mass406.45385
Log P (ALogP)11.33
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds26
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.10
NP-likeness0.35

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassHydrocarbons
Chemical SuperclassHydrocarbons
Chemical ClassUnsaturated hydrocarbons
Chemical SubclassOlefins

Reported in GR-MAPs Plants

Matricaria chamomilla as “Chamomilla recutita; Matricaria chamomilla” in COCONUT

References (5)

  1. 10.1016/S0031-9422(00)83116-7
  2. 10.1021/JF960927B
  3. 10.1080/0972060X.2014.895210
  4. 10.1080/10412905.1991.9697932
  5. 10.1186/2193-1801-3-253

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.