91103
  DSViewer          3D                             0

 27 26  0  0  0  0  0  0  0  0999 V2000
    4.4565   -0.7714    0.6140 O   0  0  0  0  0  0  0  0  0  1
    2.0528    0.4257   -0.0037 C   0  0  0  0  0  0  0  0  0  2
    3.3894    1.0739   -0.4593 C   0  0  0  0  0  0  0  0  0  3
    0.8898    1.3409   -0.4271 C   0  0  0  0  0  0  0  0  0  4
    1.8452   -0.9615   -0.6583 C   0  0  0  0  0  0  0  0  0  5
    4.6036    0.2716   -0.0294 C   0  0  0  0  0  0  0  0  0  6
    5.9551    0.8313   -0.3301 C   0  0  0  0  0  0  0  0  0  7
    7.1339    0.2590   -0.0219 C   0  0  0  0  0  0  0  0  0  8
    7.2433   -1.0758    0.6734 C   0  0  0  0  0  0  0  0  0  9
    8.3628    0.9724   -0.3766 C   0  0  0  0  0  0  0  0  0 10
    9.5512    0.4520   -0.0701 C   0  0  0  0  0  0  0  0  0 11
    2.0536    0.3252    1.0917 H   0  0  0  0  0  0  0  0  0 12
    3.3879    1.1490   -1.5467 H   0  0  0  0  0  0  0  0  0 13
    3.4590    2.0715   -0.0257 H   0  0  0  0  0  0  0  0  0 14
   -0.0550    0.8975   -0.1132 H   0  0  0  0  0  0  0  0  0 15
    0.8939    1.4567   -1.5109 H   0  0  0  0  0  0  0  0  0 16
    1.0059    2.3177    0.0427 H   0  0  0  0  0  0  0  0  0 17
    0.9010   -1.3867   -0.3180 H   0  0  0  0  0  0  0  0  0 18
    2.6639   -1.6233   -0.3757 H   0  0  0  0  0  0  0  0  0 19
    1.8242   -0.8526   -1.7426 H   0  0  0  0  0  0  0  0  0 20
    5.9903    1.7907   -0.8462 H   0  0  0  0  0  0  0  0  0 21
    8.2944   -1.3278    0.8139 H   0  0  0  0  0  0  0  0  0 22
    6.7644   -1.8432    0.0652 H   0  0  0  0  0  0  0  0  0 23
    6.7503   -1.0219    1.6441 H   0  0  0  0  0  0  0  0  0 24
    8.3055    1.9310   -0.8924 H   0  0  0  0  0  0  0  0  0 25
    9.6098   -0.5064    0.4456 H   0  0  0  0  0  0  0  0  0 26
   10.4643    0.9850   -0.3352 H   0  0  0  0  0  0  0  0  0 27
  1  6  2  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  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 15  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 11  2  0  0  0
 10 25  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91103

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
175

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAACIAqBSAAAAAAAgAAAICAEAAEgIABIAAQAAAAAAgAAIgQIAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-dimethylocta-5,7-dien-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-dimethyl-4-octa-5,7-dienone

> <PUBCHEM_IUPAC_NAME>
2,6-dimethylocta-5,7-dien-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-dimethylocta-5,7-dien-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-dimethylocta-5,7-dien-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5,7-8H,1,6H2,2-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
RJXKHBTYHGBOKV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
152.12

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
152.233

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

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

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.12

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  8  1

$$$$
