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COCONUT Compound

8-Methylnonanoic acid

CNP0305146.0 · C10H20O2 · View on COCONUT ↗

2D Structure

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Identifiers

Name8-Methylnonanoic acid
IUPAC Name8-methylnonanoic acid
COCONUT IDCNP0305146.0
CAS5963-14-4, 26403-17-8
InChIKeyOAOABCKPVCUNKO-UHFFFAOYSA-N
InChIInChI=1S/C10H20O2/c1-9(2)7-5-3-4-6-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
SMILESCC(C)CCCCCCC(=O)O

Properties

Molecular FormulaC10H20O2
Molecular Weight172.27
Exact Mass172.14633
Log P (ALogP)3.07
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds7
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.60
NP-likeness0.82

Classification

NP PathwayFatty acids
NP SuperclassFatty Acids and Conjugates
NP ClassBranched fatty acids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty acids and conjugates

Reported in GR-MAPs Plants

Pelargonium graveolens as “Pelargonium graveolens” in COCONUT

References (4)

  1. 10.1016/0305-1978(94)90067-1
  2. 10.1021/JF60197A010
  3. 10.3389/FMICB.2018.01302
  4. 10.3389/fmicb.2018.01302

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.