
 Alpha-isomethylionone

 37 37  0  0  0  0  0  0  0  0999 V2000
    1.1247   -0.4641   -0.4254 C   0  0  0  0  0
    2.5766   -0.0997   -0.2670 C   0  0  0  0  0
    3.0140    1.1514   -0.5039 C   0  0  0  0  0
    4.4478    1.5808   -0.4022 C   0  0  0  0  0
    5.3831    0.5200    0.1851 C   0  0  0  0  0
    5.0116   -0.9217   -0.2376 C   0  0  0  0  0
    3.5165   -1.2263    0.1503 C   0  0  0  0  0
    3.3308   -1.4747    1.6410 C   0  0  0  0  0
    2.8404   -2.5781    2.2419 C   0  0  0  0  0
    2.3354   -3.8088    1.5412 C   0  0  0  0  0
    2.7488   -2.6597    3.7478 C   0  0  0  0  0
    2.2944   -3.6739    4.2791 O   0  0  0  0  0
    3.2262   -1.5067    4.5953 C   0  0  0  0  0
    5.1974   -1.0823   -1.7675 C   0  0  0  0  0
    5.9877   -1.9114    0.4349 C   0  0  0  0  0
    1.0145   -1.2687   -1.1597 H   0  0  0  0  0
    0.5238    0.3835   -0.7718 H   0  0  0  0  0
    0.7032   -0.8006    0.5267 H   0  0  0  0  0
    2.3106    1.9216   -0.8142 H   0  0  0  0  0
    4.7931    1.8554   -1.4064 H   0  0  0  0  0
    4.5110    2.4892    0.2082 H   0  0  0  0  0
    6.4150    0.7533   -0.1075 H   0  0  0  0  0
    5.3609    0.6022    1.2796 H   0  0  0  0  0
    3.2315   -2.1180   -0.4181 H   0  0  0  0  0
    3.6447   -0.6294    2.2492 H   0  0  0  0  0
    2.2647   -3.6972    0.4575 H   0  0  0  0  0
    1.3279   -4.0625    1.8902 H   0  0  0  0  0
    2.9971   -4.6575    1.7446 H   0  0  0  0  0
    2.6589   -0.6018    4.3626 H   0  0  0  0  0
    4.2976   -1.3480    4.4466 H   0  0  0  0  0
    3.0616   -1.7439    5.6513 H   0  0  0  0  0
    4.5217   -0.4452   -2.3459 H   0  0  0  0  0
    5.0097   -2.1174   -2.0761 H   0  0  0  0  0
    6.2214   -0.8298   -2.0664 H   0  0  0  0  0
    6.0040   -1.7968    1.5240 H   0  0  0  0  0
    7.0136   -1.7511    0.0828 H   0  0  0  0  0
    5.7164   -2.9484    0.2069 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  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  1  0  0  0
  5 22  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  8  9  2  0  0  0
  8 25  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 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
 15 35  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
M  END

>  <Chemical Name>
Alpha-isomethylionone

>  <PubChem CID>
5372174

>  <Formula>
C14H22O

>  <Molecular Weight>
206.329000

>  <IUPAC Name>
(E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1=CCCC(C1C=C(C)C(=O)C)(C)C

>  <Isomeric SMILES>
CC1=CCCC(C1/C=C(\C)/C(=O)C)(C)C

>  <InChI Std. ID>
InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+

>  <InChI Key>
JRJBVWJSTHECJK-PKNBQFBNSA-N

