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ScientificNameLabel
3-Methyl-1,2-cyclopentanedione
PHCD compound ID : 4520
Chemical Names :
3-Methyl-1,2-cyclopentanedione
Molecular Formula : C6H8O2
Molecular Weight : 112.052429
More Details :
Names & Synonyms: 3-methylcyclopentane-1,2-dione , 3-methylcyclopentane-1,2-quinone
Smiles: C[C@H]1CCC(=O)C1=O
InChi : InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3/t4-/m0/s1
InChi Key : InChIKey=OACYKCIZDVVNJL-BYPYZUCNSA-N
PubChem ID : 61209
Rotatable bond count : 0 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.643407
Hydrogen bond donor count : 0 Electric dipole moment : 4.725
XLogP : -0.063 VDW volume : 112.283444
Molecular weight : 112.052429 HOMO-LUMO gap : 9.149000
Herb list :
Refrences & Litretures:
  
672.      Journal:'Molecules'      Year:'2012'      Volume:'17'      Page:'11173'      DOI:'10.3390/molecules170911173'      Title:'Chemical Composition of Hexane Extract of Citrus aurantifolia and Anti-Mycobacterium tuberculosis Activity of Some of Its Constituents'
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