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COCONUT Compound

CNP0281881.2

CNP0281881.2 · C10H16O2 · View on COCONUT ↗

2D Structure

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Identifiers

COCONUT IDCNP0281881.2
InChIKeyZHYZQXUYZJNEHD-CLFYSBASSA-N
InChIInChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7-
SMILESCC(C)=CCC/C(C)=C\C(=O)O

Properties

Molecular FormulaC10H16O2
Molecular Weight168.24
Exact Mass168.11503
Log P (ALogP)2.76
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.52
NP-likeness2.42

Classification

NP PathwayFatty acids
NP SuperclassFatty Acids and Conjugates
NP ClassAcyclic monoterpenoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Pelargonium graveolens as “Pelargonium graveolens” in COCONUT

References (5)

  1. 10.1007/BF02496320
  2. 10.1021/JF00097A027
  3. 10.1021/JF072893L
  4. 10.1021/JF60197A010
  5. 10.1080/10412905.1995.9698464

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.