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COCONUT Compound

2-OCTANONE

CNP0325160.0 · C8H16O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name2-OCTANONE
IUPAC Nameoctan-2-one
COCONUT IDCNP0325160.0
CAS111-13-7
InChIKeyZPVFWPFBNIEHGJ-UHFFFAOYSA-N
InChIInChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
SMILESCCCCCCC(C)=O

Properties

Molecular FormulaC8H16O
Molecular Weight128.22
Exact Mass128.12012
Log P (ALogP)2.55
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.52
NP-likeness0.80

Classification

NP PathwayFatty acids
NP SuperclassFatty acyls
NP ClassOxygenated hydrocarbons
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbonyl compounds

Reported in GR-MAPs Plants

Cassia angustifolia as “Senna alexandrina” in COCONUT

References (21)

  1. 10.1002/FFJ.1248
  2. 10.1002/FFJ.2730100408
  3. 10.1016/0031-9422(88)87020-1
  4. 10.1016/J.FOODCHEM.2016.04.071
  5. 10.1016/J.TALANTA.2008.07.061
  6. 10.1016/S0165-022X(00)00079-8
  7. 10.1016/S0308-8146(00)00187-4
  8. 10.1021/JF00062A024
  9. 10.1021/JF040102Z
  10. 10.1021/JF0402633
  11. 10.1021/JF60201A022
  12. 10.1021/JF60209A051
  13. 10.1021/JF60218A022
  14. 10.1021/JF960876I
  15. 10.1021/NP50041A034
  16. 10.1023/A:1015205716921
  17. 10.1080/10412905.1991.9697956
  18. 10.1080/10412905.1992.9698083
  19. 10.1080/10412905.1994.9698401
  20. 10.1271/BBB1961.49.1583
  21. 10.3891/ACTA.CHEM.SCAND.21-2076

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.