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COCONUT Compound

ISOPHORONE

CNP0196251.0 · C9H14O · View on COCONUT ↗

2D Structure

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Identifiers

NameISOPHORONE
IUPAC Name3,5,5-trimethylcyclohex-2-en-1-one
COCONUT IDCNP0196251.0
CAS78-59-1
InChIKeyHJOVHMDZYOCNQW-UHFFFAOYSA-N
InChIInChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
SMILESCC1=CC(=O)CC(C)(C)C1

Properties

Molecular FormulaC9H14O
Molecular Weight138.21
Exact Mass138.10447
Log P (ALogP)2.32
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.50
NP-likeness1.29

Classification

NP PathwayTerpenoids
NP SuperclassApocarotenoids
NP ClassApocarotenoids(ε-)
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbonyl compounds

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Mentha Arvensis as “Mentha arvensis” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT

References (16)

  1. 10.1002/FFJ.1588
  2. 10.1016/0031-9422(92)83456-9
  3. 10.1016/0305-1978(85)90037-7
  4. 10.1016/J.CHROMA.2004.03.057
  5. 10.1016/J.FOODCHEM.2015.03.005
  6. 10.1016/J.IJFOODMICRO.2008.10.017
  7. 10.1016/j.bse.2006.01.007
  8. 10.1021/JF010722P
  9. 10.1021/JF0402633
  10. 10.1021/bk-2002-0802.ch001
  11. 10.1021/jf010722p
  12. 10.1055/S-2008-1047858
  13. 10.1080/10412905.1990.9697881
  14. 10.1515/ZNC-1988-1-219
  15. 10.3891/ACTA.CHEM.SCAND.21-2076
  16. 10.5935/0103-5053.20160142

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.