
 28219-60-5

 36 36  0  0  0  0  0  0  0  0999 V2000
    1.0255   -1.5355    0.9724 C   0  0  0  0  0
    2.3549   -0.9743    0.6014 C   0  0  0  0  0
    3.4611   -1.6891    0.3528 C   0  0  0  0  0
    4.6338   -0.8132    0.0602 C   0  0  0  0  0
    3.9713    0.5372   -0.2943 C   0  0  0  0  0
    2.6296    0.5177    0.5220 C   0  0  0  0  0
    2.8672    1.0731    1.9412 C   0  0  0  0  0
    1.4858    1.3091   -0.1257 C   0  0  0  0  0
    3.7800    0.6897   -1.8245 C   0  0  0  0  0
    5.0820    0.7024   -2.5864 C   0  0  0  0  0
    5.5499   -0.2295   -3.4427 C   0  0  0  0  0
    4.8398   -1.5076   -3.8060 C   0  0  0  0  0
    6.8843   -0.0486   -4.1222 C   0  0  0  0  0
    7.7801   -1.0522   -3.6683 O   0  0  0  0  0
    1.0603   -2.6271    1.0533 H   0  0  0  0  0
    0.2759   -1.2836    0.2163 H   0  0  0  0  0
    0.6958   -1.1407    1.9379 H   0  0  0  0  0
    3.5252   -2.7682    0.3898 H   0  0  0  0  0
    5.2618   -0.7254    0.9539 H   0  0  0  0  0
    5.2456   -1.2289   -0.7427 H   0  0  0  0  0
    4.6155    1.3599    0.0447 H   0  0  0  0  0
    3.6681    0.5392    2.4655 H   0  0  0  0  0
    1.9641    0.9931    2.5574 H   0  0  0  0  0
    3.1489    2.1315    1.9013 H   0  0  0  0  0
    1.1751    0.8802   -1.0845 H   0  0  0  0  0
    1.7770    2.3519   -0.2941 H   0  0  0  0  0
    0.5979    1.3203    0.5179 H   0  0  0  0  0
    3.2959    1.6518   -2.0337 H   0  0  0  0  0
    3.0961   -0.0758   -2.2004 H   0  0  0  0  0
    5.6902    1.5886   -2.4020 H   0  0  0  0  0
    3.8441   -1.5970   -3.3680 H   0  0  0  0  0
    5.4196   -2.3724   -3.4665 H   0  0  0  0  0
    4.7210   -1.5767   -4.8925 H   0  0  0  0  0
    7.3321    0.9274   -3.9084 H   0  0  0  0  0
    6.7807   -0.1352   -5.2084 H   0  0  0  0  0
    7.7057   -1.0721   -2.6990 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  6  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 21  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 10 30  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
M  END

>  <Chemical Name>
28219-60-5

>  <PubChem CID>
6438195

>  <Formula>
C13H22O

>  <Molecular Weight>
194.318000

>  <IUPAC Name>
(E)-2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1=CCC(C1(C)C)CC=C(C)CO

>  <Isomeric SMILES>
CC1=CCC(C1(C)C)C/C=C(\C)/CO

>  <InChI Std. ID>
InChI=1S/C13H22O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h5-6,12,14H,7-9H2,1-4H3/b10-5+

>  <InChI Key>
MTVBNJVZZAQKRV-BJMVGYQFSA-N

