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2,2-dimethyl-6-acetylchromanone
PHCD compound ID : 1707
Chemical Names :
2,2-dimethyl-6-acetylchromanone
Molecular Formula : C13H14O3
Molecular Weight : 218.094294
More Details :
Names & Synonyms: 6-acetyl-2,2-dimethyl-chroman-4-one , 6-acetyl-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one , 6-acetyl-2,2-dimethyl-3H-chromen-4-one , 6-ethanoyl-2,2-dimethyl-3H-chromen-4-one
Smiles: O=C1CC(C)(C)Oc2c1cc(cc2)C(=O)C
InChi : InChI=1S/C13H14O3/c1-8(14)9-4-5-12-10(6-9)11(15)7-13(2,3)16-12/h4-6H,7H2,1-3H3
InChi Key : InChIKey=CKWLEUNYCBGFGC-UHFFFAOYSA-N
PubChem ID : 10398468
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 9.507990
Hydrogen bond donor count : 0 Electric dipole moment : 5.976
XLogP : 1.143 VDW volume : 210.979728
Molecular weight : 218.094294 HOMO-LUMO gap : 8.731000
Herb list :
Refrences & Litretures:
  
193.      Journal:'Journal of Chinese Pharmaceutical Sciences'      Year:'2007'      Volume:'16'      Page:'288'      DOI:'1003–1057(2007)4–288–06'      Title:'Chemical constituents of the flower buds of Tussilago farfara'
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