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ScientificNameLabel
4-Ketopentanoic acid methyl ester
PHCD compound ID : 5415
Chemical Names :
4-Ketopentanoic acid methyl ester
Molecular Formula : C6H10O3
Molecular Weight : 130.062994
More Details :
Names & Synonyms: methyl 4-oxopentanoate , 4-oxopentanoic acid methyl ester , methyl 4-oxidanylidenepentanoate , 4-ketovaleric acid methyl ester
Smiles: COC(=O)CCC(=O)C
InChi : InChI=1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3
InChi Key : InChIKey=UAGJVSRUFNSIHR-UHFFFAOYSA-N
PubChem ID : 69354
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 10.409741
Hydrogen bond donor count : 0 Electric dipole moment : 1.348
XLogP : -0.124 VDW volume : 133.430129
Molecular weight : 130.062994 HOMO-LUMO gap : 11.105000
Herb list :
Refrences & Litretures:
  
895.      Journal:'Pharmaceutical Biology'      Year:'2003'      Volume:'41'      Page:'399'      DOI:'10.1076/phbi.41.6.399.17826'      Title:'Volatile Compounds in Crude Salvadora persica Extracts'
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