
 1-(5,5-Dimethyl-1-cyclohexen-1-yl)-4-penten-1-one

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.4971    0.2547    1.6170 C   0  0  0  0  0
    1.6715    1.0096    0.9690 C   0  0  0  0  0
    1.1763    2.3759    0.4512 C   0  0  0  0  0
    2.2625    3.1597   -0.2896 C   0  0  0  0  0
    3.1078    2.3096   -1.1949 C   0  0  0  0  0
    3.0848    0.9640   -1.1826 C   0  0  0  0  0
    2.2137    0.1816   -0.2249 C   0  0  0  0  0
    3.9178    0.1338   -2.1264 C   0  0  0  0  0
    3.7856   -1.0912   -2.1221 O   0  0  0  0  0
    4.8965    0.8314   -3.0580 C   0  0  0  0  0
    5.6468   -0.1660   -3.9436 C   0  0  0  0  0
    6.6420    0.4177   -4.9133 C   0  0  0  0  0
    6.9933    1.7024   -5.0521 C   0  0  0  0  0
    2.7674    1.1966    2.0383 C   0  0  0  0  0
   -0.3203    0.1025    0.9033 H   0  0  0  0  0
    0.0928    0.8103    2.4706 H   0  0  0  0  0
    0.8117   -0.7314    1.9772 H   0  0  0  0  0
    0.7887    2.9869    1.2759 H   0  0  0  0  0
    0.3324    2.2169   -0.2350 H   0  0  0  0  0
    2.9197    3.6604    0.4307 H   0  0  0  0  0
    1.7857    3.9499   -0.8811 H   0  0  0  0  0
    3.7463    2.8648   -1.8754 H   0  0  0  0  0
    1.3743   -0.2260   -0.8040 H   0  0  0  0  0
    2.7699   -0.6784    0.1706 H   0  0  0  0  0
    5.6116    1.3896   -2.4427 H   0  0  0  0  0
    4.3341    1.5263   -3.6915 H   0  0  0  0  0
    4.9186   -0.7468   -4.5242 H   0  0  0  0  0
    6.1798   -0.8860   -3.3095 H   0  0  0  0  0
    7.1186   -0.3121   -5.5683 H   0  0  0  0  0
    6.5759    2.4960   -4.4431 H   0  0  0  0  0
    7.7298    1.9916   -5.7973 H   0  0  0  0  0
    3.6673    1.6725    1.6367 H   0  0  0  0  0
    3.0726    0.2317    2.4590 H   0  0  0  0  0
    2.4048    1.8178    2.8653 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  1  0  0  0
  2  7  1  0  0  0
  2 14  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 13  2  0  0  0
 12 29  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
M  END

>  <Chemical Name>
1-(5,5-Dimethyl-1-cyclohexen-1-yl)-4-penten-1-one

>  <PubChem CID>
92606

>  <Formula>
C13H20O

>  <Molecular Weight>
192.302000

>  <IUPAC Name>
1-(5,5-dimethylcyclohexen-1-yl)pent-4-en-1-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1(CCC=C(C1)C(=O)CCC=C)C

>  <Isomeric SMILES>
CC1(CCC=C(C1)C(=O)CCC=C)C

>  <InChI Std. ID>
InChI=1S/C13H20O/c1-4-5-8-12(14)11-7-6-9-13(2,3)10-11/h4,7H,1,5-6,8-10H2,2-3H3

>  <InChI Key>
OEVIJAZJVZDBQL-UHFFFAOYSA-N

