|
Menu

COCONUT Compound

CNP0281881.1

CNP0281881.1 · C10H16O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

COCONUT IDCNP0281881.1
InChIKeyZHYZQXUYZJNEHD-VQHVLOKHSA-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 (14)

  1. 10.1007/BF02496320
  2. 10.1016/0031-9422(92)80456-O
  3. 10.1016/J.FOODCHEM.2013.11.092
  4. 10.1016/J.FOODCHEM.2016.04.071
  5. 10.1016/S0925-5214(02)00250-8
  6. 10.1021/JF00097A027
  7. 10.1021/JF072893L
  8. 10.1021/JF60197A010
  9. 10.1073/pnas.1721469115
  10. 10.1080/10412905.1994.9698440
  11. 10.1080/10412905.1995.9698464
  12. 10.1080/10412905.1995.9698506
  13. 10.1111/J.1365-2621.1994.TB06919.X
  14. 10.1271/BBB1961.47.483

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.