Skip Navigation Links
ScientificNameLabel
2,3-dehydro-4-oxo-beta-ionol
PHCD compound ID : 4620
Chemical Names :
2,3-dehydro-4-oxo-beta-ionol
Molecular Formula : C13H18O2
Molecular Weight : 206.13068
More Details :
Names & Synonyms: 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethyl-cyclohexa-2,5-dien-1-one , 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethyl-1-cyclohexa-2,5-dienone , 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one , 2,4,4-trimethyl-3-[(E)-3-oxidanylbut-1-enyl]cyclohexa-2,5-dien-1-one
Smiles: C[C@H](/C=C/C1=C(C)C(=O)C=CC1(C)C)O
InChi : InChI=1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-9,14H,1-4H3/b6-5+/t9-/m1/s1
InChi Key : InChIKey=FZJGHQBGWXPTDS-VUHVRTRXSA-N
PubChem ID : 5373836
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.852147
Hydrogen bond donor count : 1 Electric dipole moment : 4.445
XLogP : 2.313 VDW volume : 228.082419
Molecular weight : 206.13068 HOMO-LUMO gap : 9.328000
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'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us