102706
  DSViewer          3D                             0

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.6221   -0.8823    0.2135 O   0  0  0  0  0  0  0  0  0  1
    2.1035    0.3383   -0.0062 C   0  0  0  0  0  0  0  0  0  2
    3.4089    1.1150   -0.3415 C   0  0  0  0  0  0  0  0  0  3
    6.0123    1.0239   -0.2165 C   0  0  0  0  0  0  0  0  0  4
    7.2331    0.0884    0.0065 C   0  0  3  0  0  0  0  0  0  5
    4.6763    0.3134   -0.0924 C   0  0  0  0  0  0  0  0  0  6
    0.9027    1.2668   -0.2648 C   0  0  0  0  0  0  0  0  0  7
    1.9405   -0.9223   -0.8884 C   0  0  0  0  0  0  0  0  0  8
    7.2442   -0.5354    1.4241 C   0  0  0  0  0  0  0  0  0  9
    8.4970    0.8830   -0.1657 C   0  0  0  0  0  0  0  0  0 10
    9.6822    0.3023    0.0090 C   0  0  0  0  0  0  0  0  0 11
    2.1163    0.0507    1.0551 H   0  0  0  0  0  0  0  0  0 12
    3.3811    1.3969   -1.3940 H   0  0  0  0  0  0  0  0  0 13
    3.4430    2.0133    0.2750 H   0  0  0  0  0  0  0  0  0 14
    6.0490    1.8220    0.5250 H   0  0  0  0  0  0  0  0  0 15
    6.0838    1.4525   -1.2161 H   0  0  0  0  0  0  0  0  0 16
    7.2220   -0.7267   -0.7311 H   0  0  0  0  0  0  0  0  0 17
   -0.0222    0.7381   -0.0347 H   0  0  0  0  0  0  0  0  0 18
    0.8963    1.5703   -1.3117 H   0  0  0  0  0  0  0  0  0 19
    0.9829    2.1502    0.3687 H   0  0  0  0  0  0  0  0  0 20
    1.0166   -1.4357   -0.6222 H   0  0  0  0  0  0  0  0  0 21
    2.7863   -1.5908   -0.7275 H   0  0  0  0  0  0  0  0  0 22
    1.9036   -0.6297   -1.9377 H   0  0  0  0  0  0  0  0  0 23
    8.1160   -1.1807    1.5309 H   0  0  0  0  0  0  0  0  0 24
    6.3378   -1.1230    1.5701 H   0  0  0  0  0  0  0  0  0 25
    7.2864    0.2580    2.1704 H   0  0  0  0  0  0  0  0  0 26
    8.4431    1.9380   -0.4344 H   0  0  0  0  0  0  0  0  0 27
    9.7380   -0.7526    0.2777 H   0  0  0  0  0  0  0  0  0 28
   10.5968    0.8818   -0.1167 H   0  0  0  0  0  0  0  0  0 29
  1  6  2  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  2 12  1  0  0  0
  3  6  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 15  1  0  0  0
  4 16  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 17  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 11  2  0  0  0
 10 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102706

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
136

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAACIAKBSAAAAAAAgAAAIAAEAAAgAABIAAQAAAAAAgAAAAAEAgEAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-dimethyloct-7-en-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-dimethyl-7-octen-4-one

> <PUBCHEM_IUPAC_NAME>
2,6-dimethyloct-7-en-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-dimethyloct-7-en-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-dimethyloct-7-en-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O/c1-5-9(4)7-10(11)6-8(2)3/h5,8-9H,1,6-7H2,2-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
VUSBHGLIAQXBSW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
154.136

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

> <PUBCHEM_MOLECULAR_WEIGHT>
154.249

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(=O)CC(C)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(=O)CC(C)C=C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.136

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  17  3

$$$$
