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ScientificNameLabel
3-Methyl-hexanedioic acid
PHCD compound ID : 1918
Chemical Names :
3-Methyl-hexanedioic acid
Molecular Formula : C7H12O4
Molecular Weight : 160.073559
More Details :
Names & Synonyms: 3-methylhexanedioic acid , 3-methyladipic acid
Smiles: OC(=O)CC[C@@H](CC(=O)O)C
InChi : InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
InChi Key : InChIKey=SYEOWUNSTUDKGM-YFKPBYRVSA-N
PubChem ID : 12292
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 4 Ionization potential : 11.183202
Hydrogen bond donor count : 2 Electric dipole moment : 2.882
XLogP : 0.514 VDW volume : 159.51634
Molecular weight : 160.073559 HOMO-LUMO gap : 11.952000
Herb list :
Refrences & Litretures:
  
224.      Journal:'Industrial Crops and Products'      Year:'2012'      Volume:'36'      Page:'81'      DOI:'10.1016/j.indcrop.2011.08.011'      Title:'European pennyroyal (Mentha pulegium) from Portugal: Chemical composition of essential oil and antioxidant and antimicrobial properties of extracts and essential oil'
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