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ScientificNameLabel
trans-beta-elemenone
PHCD compound ID : 1277
Chemical Names :
trans-beta-elemenone
Molecular Formula : C15H22O1
Molecular Weight : 218.167065
More Details :
Names & Synonyms: (4S,5S)-4-isopropenyl-2-isopropylidene-5-methyl-5-vinyl-cyclohexanone , (4S,5S)-5-ethenyl-5-methyl-4-(1-methylethenyl)-2-propan-2-ylidene-1-cyclohexanone , (4S,5S)-5-ethenyl-5-methyl-2-propan-2-ylidene-4-prop-1-en-2-ylcyclohexan-1-one , (4S,5S)-5-ethenyl-5-methyl-2-propan-2-ylidene-4-prop-1-en-2-yl-cyclohexan-1-one
Smiles: C=C[C@]1(C)CC(=O)C(=C(C)C)C[C@H]1C(=C)C
InChi : InChI=1S/C15H22O/c1-7-15(6)9-14(16)12(10(2)3)8-13(15)11(4)5/h7,13H,1,4,8-9H2,2-3,5-6H3/t13-,15+/m0/s1
InChi Key : InChIKey=ABLPGPHZENVRRH-DZGCQCFKSA-N
PubChem ID : 10955018
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 9.465111
Hydrogen bond donor count : 0 Electric dipole moment : 3.161
XLogP : 3.506 VDW volume : 253.884161
Molecular weight : 218.167065 HOMO-LUMO gap : 9.817000
Herb list :
Refrences & Litretures:
  
136.      Journal:'J. Essent. Oil Res'      Year:'2006'      Volume:'18'      Page:'164'      DOI:'10.1080/10412905.2006.9699055'      Title:'Essential Oil Composition of Lallemantia iberica Fisch. et C.A. Mey'
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