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Methyl valerenate
PHCD compound ID : 3337
Chemical Names :
Methyl valerenate
Molecular Formula : C16H24O2
Molecular Weight : 248.17763
More Details :
Names & Synonyms: methyl (Z)-3-[(4S,7S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methyl-prop-2-enoate , (Z)-3-[(4S,7S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methyl-2-propenoic acid methyl ester , methyl (Z)-3-[(4S,7S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate , (Z)-3-[(4S,7S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methyl-acrylic acid methyl ester
Smiles: COC(=O)/C(=C\[C@@H]1CC[C@@H]([C@@H]2C1=C(C)CC2)C)/C
InChi : InChI=1S/C16H24O2/c1-10-5-7-13(9-12(3)16(17)18-4)15-11(2)6-8-14(10)15/h9-10,13-14H,5-8H2,1-4H3/b12-9-/t10-,13-,14+/m0/s1
InChi Key : InChIKey=OQZLCTPJWLOFKS-DKESEMFPSA-N
PubChem ID : 91747312
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 8.837230
Hydrogen bond donor count : 0 Electric dipole moment : 1.787
XLogP : 4.427 VDW volume : 270.250373
Molecular weight : 248.17763 HOMO-LUMO gap : 9.252000
Herb list :
Refrences & Litretures:
  
453.      Journal:'FLAVOUR AND FRAGRANCE JOURNAL'      Year:'1997'      Volume:'12'      Page:'359'      DOI:''      Title:'Composition of the Essential Oils from Underground Parts of Valeriana o?cinalis L. s.l. and Several Closely Related Taxa'
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