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Methyl retinoate
PHCD compound ID : 2610
Chemical Names :
Methyl retinoate
Molecular Formula : C21H30O2
Molecular Weight : 314.22458
More Details :
Names & Synonyms: methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate , (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid methyl ester , (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid methyl ester
Smiles: COC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
InChi : InChI=1S/C21H30O2/c1-16(9-7-10-17(2)15-20(22)23-6)12-13-19-18(3)11-8-14-21(19,4)5/h7,9-10,12-13,15H,8,11,14H2,1-6H3/b10-7+,13-12+,16-9+,17-15+
InChi Key : InChIKey=SREQLAJQLXPNMC-DXYSAURFSA-N
PubChem ID : 5378821
Rotatable bond count : 6 Rule of five : 1
Hydrogen bond acceptor count : 2 Ionization potential : 8.863084
Hydrogen bond donor count : 0 Electric dipole moment : 3.688
XLogP : 6.575 VDW volume : 361.177378
Molecular weight : 314.22458 HOMO-LUMO gap : 8.267000
Herb list :
Refrences & Litretures:
  
303.      Journal:'Chemistry of Natural Compounds'      Year:'2013'      Volume:'49'      Page:'557'      DOI:''      Title:'CHEMICAL COMPOSITION OF MACERATED PLANT PARTS OF WHITE MUSTARD Sinapis alba'
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