5368821
  DSViewer          3D                             0

 26 25  0  0  0  0  0  0  0  0999 V2000
    2.0719   -0.0986    0.0002 C   0  0  0  0  0  0  0  0  0  1
    6.9209   -0.0768    0.0000 C   0  0  0  0  0  0  0  0  0  2
    3.2142   -0.7844    0.0001 C   0  0  0  0  0  0  0  0  0  3
    5.6347   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  4
    4.4980   -0.0831    0.0001 C   0  0  0  0  0  0  0  0  0  5
    0.7616   -0.8307    0.0002 C   0  0  0  0  0  0  0  0  0  6
    2.0892    1.4053    0.0005 C   0  0  0  0  0  0  0  0  0  7
    6.9579    1.4297    0.0001 C   0  0  0  0  0  0  0  0  0  8
    8.0533   -0.7808    0.0000 C   0  0  0  0  0  0  0  0  0  9
    9.3896   -0.0891    0.0001 C   0  0  0  0  0  0  0  0  0 10
    3.1920   -1.8742   -0.0001 H   0  0  0  0  0  0  0  0  0 11
    5.6077   -1.8652   -0.0000 H   0  0  0  0  0  0  0  0  0 12
    4.5237    1.0066    0.0002 H   0  0  0  0  0  0  0  0  0 13
    1.0661    1.7810    0.0006 H   0  0  0  0  0  0  0  0  0 14
    2.6071    1.7633   -0.8894 H   0  0  0  0  0  0  0  0  0 15
   -0.0571   -0.1113    0.0004 H   0  0  0  0  0  0  0  0  0 16
    0.6947   -1.4568    0.8900 H   0  0  0  0  0  0  0  0  0 17
    0.6946   -1.4565   -0.8897 H   0  0  0  0  0  0  0  0  0 18
    2.6072    1.7631    0.8904 H   0  0  0  0  0  0  0  0  0 19
    7.9940    1.7681    0.0001 H   0  0  0  0  0  0  0  0  0 20
    6.4533    1.8060    0.8899 H   0  0  0  0  0  0  0  0  0 21
    6.4533    1.8060   -0.8898 H   0  0  0  0  0  0  0  0  0 22
    8.0105   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0 23
   10.1850   -0.8343    0.0001 H   0  0  0  0  0  0  0  0  0 24
    9.4765    0.5344    0.8899 H   0  0  0  0  0  0  0  0  0 25
    9.4766    0.5344   -0.8898 H   0  0  0  0  0  0  0  0  0 26
  1  3  2  0  0  0
  1  6  1  0  0  0
  1  7  1  0  0  0
  2  4  1  0  0  0
  2  8  1  0  0  0
  2  9  2  0  0  0
  3  5  1  0  0  0
  3 11  1  0  0  0
  4  5  2  0  0  0
  4 12  1  0  0  0
  5 13  1  0  0  0
  6 16  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  7 19  1  0  0  0
  8 20  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5368821

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
165

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADACAAAACAAAAAACAAiBCAAAAAAAgAAAICAAAAAgIAAAAAQAAAAAAAAAIgAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4E,6E)-2,6-dimethylocta-2,4,6-triene

> <PUBCHEM_IUPAC_CAS_NAME>
(4E,6E)-2,6-dimethylocta-2,4,6-triene

> <PUBCHEM_IUPAC_NAME>
(4E,6E)-2,6-dimethylocta-2,4,6-triene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4E,6E)-2,6-dimethylocta-2,4,6-triene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4E,6E)-2,6-dimethylocta-2,4,6-triene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+

> <PUBCHEM_IUPAC_INCHIKEY>
GQVMHMFBVWSSPF-SOYUKNQTSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
136.125

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16

> <PUBCHEM_MOLECULAR_WEIGHT>
136.234

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C(\C)/C=C/C=C(C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.125

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$