5365899
  -OEChem-09041501272D

 28 27  0     0  0  0  0  0  0999 V2000
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5365899

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
138

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADgCAAAACAAAAAACAAiBCAAAAAAAgAAAICAAAAAgAAAIAAQAAAAAAgAAIAAIAAAANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-3,3,5-trimethylhepta-1,5-diene

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-3,3,5-trimethylhepta-1,5-diene

> <PUBCHEM_IUPAC_NAME>
(5E)-3,3,5-trimethylhepta-1,5-diene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-3,3,5-trimethylhepta-1,5-diene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-3,3,5-trimethylhepta-1,5-diene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18/c1-6-9(3)8-10(4,5)7-2/h6-7H,2,8H2,1,3-5H3/b9-6+

> <PUBCHEM_IUPAC_INCHIKEY>
LYSNVLBVPTUPMT-RMKNXTFCSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
138.140851

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18

> <PUBCHEM_MOLECULAR_WEIGHT>
138.24992

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

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

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.140851

> <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>
1

> <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

$$$$
