8031
  -OEChem-11232512582D

 28 27  0     0  0  0  0  0  0999 V2000
    6.8671    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 27  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8031

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
91.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAEAAAAAAHAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-dimethylhexane-2,5-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2,5-dimethylhexane-2,5-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,5-dimethylhexane-2,5-diol

> <PUBCHEM_IUPAC_NAME>
2,5-dimethylhexane-2,5-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-dimethylhexane-2,5-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-dimethylhexane-2,5-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H18O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,5-6H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZWNMRZQYWRLGMM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
146.130679813

> <PUBCHEM_MOLECULAR_FORMULA>
C8H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
146.23

> <PUBCHEM_SMILES>
CC(C)(CCC(C)(C)O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(C)(CCC(C)(C)O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.130679813

> <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>
0

> <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

$$$$
