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ScientificNameLabel
Elemol acetate
PHCD compound ID : 3307
Chemical Names :
Elemol acetate
Molecular Formula : C17H28O2
Molecular Weight : 264.20893
More Details :
Names & Synonyms: [1-[(1R,3S,4S)-3-isopropenyl-4-methyl-4-vinyl-cyclohexyl]-1-methyl-ethyl] acetate , acetic acid 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-(1-methylethenyl)cyclohexyl]propan-2-yl ester , 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yl acetate , 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-yl-cyclohexyl]propan-2-yl ethanoate , acetic acid [1-[(1R,3S,4S)-3-isopropenyl-4-methyl-4-vinyl-cyclohexyl]-1-methyl-ethyl] ester
Smiles: C=C[C@]1(C)CC[C@H](C[C@H]1C(=C)C)C(OC(=O)C)(C)C
InChi : InChI=1S/C17H28O2/c1-8-17(7)10-9-14(11-15(17)12(2)3)16(5,6)19-13(4)18/h8,14-15H,1-2,9-11H2,3-7H3/t14-,15+,17-/m1/s1
InChi Key : InChIKey=WIOCBQJVVCZHFB-HLLBOEOZSA-N
PubChem ID : 12978153
Rotatable bond count : 5 Rule of five : 1
Hydrogen bond acceptor count : 2 Ionization potential : 9.536446
Hydrogen bond donor count : 0 Electric dipole moment : 1.830
XLogP : 5.451 VDW volume : 299.902816
Molecular weight : 264.20893 HOMO-LUMO gap : 10.649000
Herb list :
Refrences & Litretures:
  
450.      Journal:'Journal of Chromatography A'      Year:'2008'      Volume:'1180'      Page:'159'      DOI:'10.1016/j.chroma.2007.12.011'      Title:'Essential oil composition of Valeriana officinalis L. roots cultivated in Iran Comparative analysis between supercritical CO2 extraction and hydrodistillation'
826.      Journal:'Jeobp'      Year:'2007'      Volume:'10'      Page:'314'      DOI:''      Title:'Essential Oil Composition of Chenopodium botrys L. from Iran'
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