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ScientificNameLabel
3-buten-2-one.4-(5.5-dimethyl-1-oxaspiro[2.5]oct-4-yl)
PHCD compound ID : 3749
Chemical Names :
3-buten-2-one.4-(5.5-dimethyl-1-oxaspiro[2.5]oct-4-yl)
Molecular Formula : C13H20O2
Molecular Weight : 208.14633
More Details :
Names & Synonyms: (E)-4-(5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl)but-3-en-2-one , (E)-4-(5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl)-3-buten-2-one
Smiles: CC(=O)/C=C/[C@H]1C(C)(C)CCC[C@]21OC2
InChi : InChI=1S/C13H20O2/c1-10(14)5-6-11-12(2,3)7-4-8-13(11)9-15-13/h5-6,11H,4,7-9H2,1-3H3/b6-5+/t11-,13-/m0/s1
InChi Key : InChIKey=YDBVTKBLLWMVJT-ILBNWAPMSA-N
PubChem ID : 5363411
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.975374
Hydrogen bond donor count : 0 Electric dipole moment : 3.583
XLogP : 2.665 VDW volume : 220.998877
Molecular weight : 208.14633 HOMO-LUMO gap : 10.041000
Herb list :
Refrences & Litretures:
  
513.      Journal:'J. of Supercritical Fluids'      Year:'2014'      Volume:'95'      Page:'373'      DOI:'10.1016/j.sup?u.2014.08.009'      Title:'Bio-oil production from Glycyrrhiza glabra through supercritical ?uid extraction'
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