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Bicyclo[2.2.1]heptan-2-one.4-ethynyl-1.7.7-trimethyl-
PHCD compound ID : 3747
Chemical Names :
Bicyclo[2.2.1]heptan-2-one.4-ethynyl-1.7.7-trimethyl-
Molecular Formula : C12H16O1
Molecular Weight : 176.120115
More Details :
Names & Synonyms: 4-ethynyl-1,7,7-trimethyl-norbornan-2-one , 4-ethynyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanone , 4-ethynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one , 4-ethynyl-1,7,7-trimethyl-bicyclo[2.2.1]heptan-2-one
Smiles: C#C[C@@]12CC[C@](C2(C)C)(C(=O)C1)C
InChi : InChI=1S/C12H16O/c1-5-12-7-6-11(4,9(13)8-12)10(12,2)3/h1H,6-8H2,2-4H3/t11-,12+/m0/s1
InChi Key : InChIKey=PNOWYPQBDXJGJI-NWDGAFQWSA-N
PubChem ID : 558237
Rotatable bond count : 0 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 9.798996
Hydrogen bond donor count : 0 Electric dipole moment : 2.795
XLogP : 1.969 VDW volume : 192.276207
Molecular weight : 176.120115 HOMO-LUMO gap : 10.749000
Herb list :
Refrences & Litretures:
  
513.      Journal:'J. of Supercritical Fluids'      Year:'2014'      Volume:'95'      Page:'373'      DOI:'10.1016/j.sup?u.2014.08.009'      Title:'Bio-oil production from Glycyrrhiza glabra through supercritical ?uid extraction'
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