5463911
 OpenBabel05082101102D

 47 46  0  0  1  0  0  0  0  0999 V2000
   10.6603    0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -0.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -0.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8312    1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6042    2.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7573    1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7573    0.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9842   -0.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8312   -0.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 37  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  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5463911

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
174

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADUSwgAMCCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAQAAIAAAAiQAAEAAAEAAGAwPAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H30O3/c1-6-16-13(17-7-2)11-12(3)9-8-10-14(4,5)15/h12-13,15H,6-11H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XOJDKWNFMFCXNE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
246.219495

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H30O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
246.39

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(CC(C)CCCC(C)(C)O)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(CC(C)CCCC(C)(C)O)OCC

>  <PUBCHEM_CACTVS_TPSA>
38.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.219495

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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

$$$$
