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4-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one
PHCD compound ID : 2968
Chemical Names :
4-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one
Molecular Formula : C9H14O2
Molecular Weight : 154.09938
More Details :
Names & Synonyms: 4-hydroxy-3,5,5-trimethyl-cyclohex-2-en-1-one , 4-hydroxy-3,5,5-trimethyl-1-cyclohex-2-enone , 4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one , 3,5,5-trimethyl-4-oxidanyl-cyclohex-2-en-1-one
Smiles: O=C1C=C(C)[C@H](C(C1)(C)C)O
InChi : InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,8,11H,5H2,1-3H3/t8-/m1/s1
InChi Key : InChIKey=RLDREDRZMOWDOA-MRVPVSSYSA-N
PubChem ID : 566734
Rotatable bond count : 0 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.880681
Hydrogen bond donor count : 1 Electric dipole moment : 5.000
XLogP : 0.374 VDW volume : 164.171398
Molecular weight : 154.09938 HOMO-LUMO gap : 9.738000
Herb list :
Refrences & Litretures:
  
377.      Journal:'Pharmaceutical Biology'      Year:'2011'      Volume:'49'      Page:'756'      DOI:'10.3109/13880209.2010.547206'      Title:'Chemical constituents and bioactivities of the liposoluble fraction from different medicinal parts of Crocus sativus'
378.      Journal:'J. Agric. Food Chem'      Year:'1997'      Volume:'45'      Page:'459'      DOI:'10.1021/jf960105e'      Title:'Isolation and Identification of the Aroma Components from Saffron (Crocus sativus)'
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