
 Damascenone

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.7890    0.4814    0.1616 C   0  0  0  0  0
    2.2043    0.5382    0.6349 C   0  0  0  0  0
    3.0985    1.4548    0.2377 C   0  0  0  0  0
    4.4609    1.4957    0.8544 C   0  0  0  0  0
    4.8614    0.5901    1.5752 O   0  0  0  0  0
    5.3181    2.6845    0.5172 C   0  0  0  0  0
    4.8257    3.9429    0.6395 C   0  0  0  0  0
    5.5935    5.0759    0.1469 C   0  0  0  0  0
    6.9014    4.9826   -0.1132 C   0  0  0  0  0
    7.6447    3.7027    0.1021 C   0  0  0  0  0
    6.7601    2.4135    0.0352 C   0  0  0  0  0
    6.7051    1.9188   -1.4256 C   0  0  0  0  0
    7.5044    1.3523    0.8775 C   0  0  0  0  0
    3.5133    4.3371    1.2685 C   0  0  0  0  0
    0.5388    1.3184   -0.4975 H   0  0  0  0  0
    0.1140    0.5187    1.0226 H   0  0  0  0  0
    0.6068   -0.4526   -0.3768 H   0  0  0  0  0
    2.4911   -0.2078    1.3769 H   0  0  0  0  0
    2.8490    2.2130   -0.4988 H   0  0  0  0  0
    5.0804    6.0237    0.0016 H   0  0  0  0  0
    7.4571    5.8525   -0.4503 H   0  0  0  0  0
    8.4533    3.6371   -0.6372 H   0  0  0  0  0
    8.1360    3.7820    1.0817 H   0  0  0  0  0
    6.2423    2.6597   -2.0869 H   0  0  0  0  0
    6.1323    0.9883   -1.5131 H   0  0  0  0  0
    7.7120    1.7152   -1.8100 H   0  0  0  0  0
    7.4094    1.5601    1.9498 H   0  0  0  0  0
    8.5754    1.3411    0.6399 H   0  0  0  0  0
    7.1350    0.3392    0.6882 H   0  0  0  0  0
    3.1008    3.5554    1.9127 H   0  0  0  0  0
    2.7758    4.5868    0.4986 H   0  0  0  0  0
    3.6436    5.2144    1.9132 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  2  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  8  9  2  0  0  0
  8 20  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
M  END

>  <Chemical Name>
Damascenone

>  <PubChem CID>
5366074

>  <Formula>
C13H18O

>  <Molecular Weight>
190.286000

>  <IUPAC Name>
(E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC=CC(=O)C1=C(C=CCC1(C)C)C

>  <Isomeric SMILES>
C/C=C/C(=O)C1=C(C=CCC1(C)C)C

>  <InChI Std. ID>
InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+

>  <InChI Key>
POIARNZEYGURDG-FNORWQNLSA-N

