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ScientificNameLabel
2-Acetyl-4,4-dimethyl-cyclopent-2-enone
PHCD compound ID : 4123
Chemical Names :
2-Acetyl-4,4-dimethyl-cyclopent-2-enone
Molecular Formula : C9H12O2
Molecular Weight : 152.08373
More Details :
Names & Synonyms: 2-acetyl-4,4-dimethyl-cyclopent-2-en-1-one , 2-acetyl-4,4-dimethyl-1-cyclopent-2-enone , 2-acetyl-4,4-dimethylcyclopent-2-en-1-one , 2-ethanoyl-4,4-dimethyl-cyclopent-2-en-1-one
Smiles: O=C1CC(C=C1C(=O)C)(C)C
InChi : InChI=1S/C9H12O2/c1-6(10)7-4-9(2,3)5-8(7)11/h4H,5H2,1-3H3
InChi Key : InChIKey=SVRRRWJSGSVZPZ-UHFFFAOYSA-N
PubChem ID : 549833
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.107861
Hydrogen bond donor count : 0 Electric dipole moment : 4.121
XLogP : 0.948 VDW volume : 161.534939
Molecular weight : 152.08373 HOMO-LUMO gap : 9.359000
Herb list :
Refrences & Litretures:
  
575.      Journal:'J. Chin. Chem. Soc'      Year:'2013'      Volume:'60'      Page:'649'      DOI:'10.1002/jccs.201300133'      Title:'Improvement of GC-MS Analysis of Shahrbabak Ziziphora tenuior Essential Oil by Using Multivariate Curve Resolution Approaches'
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