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ScientificNameLabel
Cubitene
PHCD compound ID : 1799
Chemical Names :
Cubitene
Molecular Formula : C20H32
Molecular Weight : 272.250401
More Details :
Names & Synonyms: (1Z,5Z,8S,10R)-8,10-diisopropenyl-1,5-dimethyl-cyclododeca-1,5-diene , (1Z,5Z,8S,10R)-1,5-dimethyl-8,10-bis(1-methylethenyl)cyclododeca-1,5-diene , (1Z,5Z,8S,10R)-1,5-dimethyl-8,10-bis(prop-1-en-2-yl)cyclododeca-1,5-diene
Smiles: CC1=CC[C@@H](C[C@@H](CCC(=CCC1)C)C(=C)C)C(=C)C
InChi : InChI=1S/C20H32/c1-15(2)19-12-10-17(5)8-7-9-18(6)11-13-20(14-19)16(3)4/h8,11,19-20H,1,3,7,9-10,12-14H2,2,4-6H3/b17-8-,18-11-/t19-,20+/m1/s1
InChi Key : InChIKey=CIJBIDDWTJGAAD-SPRGCWLUSA-N
PubChem ID : 101316901
Rotatable bond count : 2 Rule of five : 1
Hydrogen bond acceptor count : 0 Ionization potential : 9.001923
Hydrogen bond donor count : 0 Electric dipole moment : 0.759
XLogP : 7.458 VDW volume : 331.573858
Molecular weight : 272.250401 HOMO-LUMO gap : 10.230000
Herb list :
Refrences & Litretures:
  
203.      Journal:'Food Chemistry'      Year:'2011'      Volume:'128'      Page:'1017'      DOI:'10.1016/j.foodchem.2011.04.007'      Title:'Chemical composition and antimicrobial activity of Vitex agnus-castus L. fruits and leaves essential oils'
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