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COCONUT Compound

Dihydro-beta-ionone

CNP0289751.0 · C13H22O · View on COCONUT ↗

2D Structure

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Identifiers

NameDihydro-beta-ionone
IUPAC Name4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one
COCONUT IDCNP0289751.0
CAS17283-81-7
InChIKeyQJJDNZGPQDGNDX-UHFFFAOYSA-N
InChIInChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3
SMILESCC(=O)CCC1=C(C)CCCC1(C)C

Properties

Molecular FormulaC13H22O
Molecular Weight194.32
Exact Mass194.16707
Log P (ALogP)3.88
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.62
NP-likeness1.74

Classification

NP PathwayTerpenoids
NP SuperclassApocarotenoids
NP ClassApocarotenoids (β-)
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassSesquiterpenoids

Reported in GR-MAPs Plants

Crocus sativus as “Crocus sativus” in COCONUT

References (7)

  1. 10.1002/FFJ.1464
  2. 10.1002/ffj.1464
  3. 10.1002/jlac.199419941015
  4. 10.1007/s102650200007
  5. 10.1371/journal.pone.0073076
  6. 10.2166/WST.2004.0531
  7. 10.2166/wst.2004.0531

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.