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ScientificNameLabel
Methylheptanoic acid
PHCD compound ID : 5372
Chemical Names :
Methylheptanoic acid
Molecular Formula : C8H16O2
Molecular Weight : 144.11503
More Details :
Names & Synonyms: 2-methylheptanoic acid , 2-methylenanthic acid
Smiles: CCCCC[C@@H](C(=O)O)C
InChi : InChI=1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m0/s1
InChi Key : InChIKey=NKBWMBRPILTCRD-ZETCQYMHSA-N
PubChem ID : 14475
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 10.890983
Hydrogen bond donor count : 1 Electric dipole moment : 1.900
XLogP : 2.742 VDW volume : 161.86833
Molecular weight : 144.11503 HOMO-LUMO gap : 11.930000
Herb list :
Refrences & Litretures:
  
884.      Journal:'Fitoterapia'      Year:'2003'      Volume:'74'      Page:'170'      DOI:'10.1016/S0367-326X(02)00318-0'      Title:'Chemical composition and antifungal properties of essential oils of three Pistacia species'
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