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ScientificNameLabel
cis-Psi-ionone
PHCD compound ID : 4621
Chemical Names :
cis-Psi-ionone
Molecular Formula : C13H20O1
Molecular Weight : 192.151415
More Details :
Names & Synonyms: (3E,5Z)-6,10-dimethylundeca-3,5,9-trien-2-one , (3E,5Z)-6,10-dimethyl-2-undeca-3,5,9-trienone
Smiles: C/C(=C/C=C/C(=O)C)/CCC=C(C)C
InChi : InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9-
InChi Key : InChIKey=JXJIQCXXJGRKRJ-CQJQESKGSA-N
PubChem ID : 1757002
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 9.095543
Hydrogen bond donor count : 0 Electric dipole moment : 2.692
XLogP : 3.576 VDW volume : 231.648651
Molecular weight : 192.151415 HOMO-LUMO gap : 8.708000
Herb list :
Refrences & Litretures:
  
715.      Journal:'Z Naturforsch C'      Year:'2005'      Volume:'60'      Page:'369'      DOI:''      Title:'Chemical Composition of Hips Essential Oils of Some Rosa L. Species'
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