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COCONUT Compound

C10H16O2

CNP0357367.2 · C10H16O2 · View on COCONUT ↗

2D Structure

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Identifiers

NameC10H16O2
IUPAC Name(4~{R},5~{S})-4-hydroxy-5-isopropyl-2-methyl-cyclohex-2-en-1-one
COCONUT IDCNP0357367.2
InChIKeyZFUJCNJIGDBFEP-WPRPVWTQSA-N
InChIInChI=1S/C10H16O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4,6,8,10,12H,5H2,1-3H3/t8-,10-/m0/s1
SMILESCC1=C[C@H](O)[C@H](C(C)C)CC1=O

Properties

Molecular FormulaC10H16O2
Molecular Weight168.24
Exact Mass168.11503
Log P (ALogP)1.54
TPSA37.30
H-Bond Donors / Acceptors1 / 2
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.64
NP-likeness2.51

Classification

NP PathwayTerpenoids
NP SuperclassMonoterpenoids
NP ClassMenthane monoterpenoids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassPrenol lipids
Chemical SubclassMonoterpenoids

Reported in GR-MAPs Plants

Foeniculum vulgare as “Foeniculum vulgare” in COCONUT

References (5)

  1. 10.1002/JCCS.200500055
  2. 10.1016/0031-9422(81)85239-9
  3. 10.1016/S0031-9422(97)00029-0
  4. 10.1016/j.phytol.2018.01.012
  5. 10.4067/S0717-97072011000300008

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.