8863
 OpenBabel05082101102D

 41 40  0  0  1  0  0  0  0  0999 V2000
    2.5369   -0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -0.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -0.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212   -0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412    0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -0.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 35  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8863

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
153

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADUSwgAMCCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAQAAIAAAAgQAAEAAAAAAGAwPAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
8,8-dimethoxy-2,6-dimethyl-octan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
8,8-dimethoxy-2,6-dimethyl-2-octanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
8,8-dimethoxy-2,6-dimethyloctan-2-ol

>  <PUBCHEM_IUPAC_NAME>
8,8-dimethoxy-2,6-dimethyloctan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8,8-dimethoxy-2,6-dimethyl-octan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8,8-dimethoxy-2,6-dimethyl-octan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H26O3/c1-10(9-11(14-4)15-5)7-6-8-12(2,3)13/h10-11,13H,6-9H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QCJVKUULZGKQDG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
218.188195

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H26O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
218.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)(C)O)CC(OC)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCCC(C)(C)O)CC(OC)OC

>  <PUBCHEM_CACTVS_TPSA>
38.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.188195

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
4  10  3

$$$$
