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COCONUT Compound

2-HEPTANONE

CNP0240774.0 · C7H14O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name2-HEPTANONE
IUPAC Nameheptan-2-one
COCONUT IDCNP0240774.0
CAS110-43-0
InChIKeyCATSNJVOTSVZJV-UHFFFAOYSA-N
InChIInChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
SMILESCCCCCC(C)=O

Properties

Molecular FormulaC7H14O
Molecular Weight114.19
Exact Mass114.10447
Log P (ALogP)2.16
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.51
NP-likeness0.77

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

Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Mentha piperita as “Mentha X piperita” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT

References (49)

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  2. 10.1002/CBDV.201300390
  3. 10.1002/FFJ.1187
  4. 10.1002/FFJ.1588
  5. 10.1002/FFJ.2730060307
  6. 10.1002/FFJ.2730100408
  7. 10.1006/JFCA.1999.0841
  8. 10.1007/s102650200007
  9. 10.1016/0305-1978(95)00026-Q
  10. 10.1016/J.IJFOODMICRO.2008.10.017
  11. 10.1016/J.PHYTOCHEM.2005.10.025
  12. 10.1016/J.TALANTA.2008.07.061
  13. 10.1016/S0031-9422(00)81276-5
  14. 10.1016/S0031-9422(00)84581-1
  15. 10.1016/S0031-9422(02)00004-3
  16. 10.1016/S0031-9422(97)00221-5
  17. 10.1016/S0031-9422(98)00507-X
  18. 10.1016/S0165-022X(00)00079-8
  19. 10.1016/j.talanta.2011.12.041
  20. 10.1016/s0378-4347(00)86063-6
  21. 10.1017/S0266467411000411
  22. 10.1021/JF00055A023
  23. 10.1021/JF00062A024
  24. 10.1021/JF00094A032
  25. 10.1021/JF00122A019
  26. 10.1021/JF00125A044
  27. 10.1021/JF0402633
  28. 10.1021/JF071110T
  29. 10.1021/JF60201A022
  30. 10.1021/JF60209A051
  31. 10.1021/JF60218A022
  32. 10.1021/JF801220B
  33. 10.1021/NP50008A001
  34. 10.1055/S-2007-969591
  35. 10.1080/00021369.1984.10866348
  36. 10.1080/00218839.1990.11101220
  37. 10.1080/10412905.1992.9698083
  38. 10.1080/10412905.1994.9699345
  39. 10.1080/10412905.1996.9700555
  40. 10.1088/1752-7155/8/1/014001

Showing 40 of 49. See all references on COCONUT.

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.