94569
 OpenBabel05082101102D

 35 35  0  0  1  0  0  0  0  0999 V2000
    3.8660   -1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320   -0.8170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5981   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626   -0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656   -0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287   -1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062   -1.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862   -0.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  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
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94569

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
154

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAAAAAADFSwgAMCCAAABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAIAAAAiAAAFAAAEAACAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-butyl-4,4,6-trimethyl-1,3-dioxane

>  <PUBCHEM_IUPAC_CAS_NAME>
2-butyl-4,4,6-trimethyl-1,3-dioxane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-butyl-4,4,6-trimethyl-1,3-dioxane

>  <PUBCHEM_IUPAC_NAME>
2-butyl-4,4,6-trimethyl-1,3-dioxane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-butyl-4,4,6-trimethyl-1,3-dioxane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-butyl-4,4,6-trimethyl-1,3-dioxane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22O2/c1-5-6-7-10-12-9(2)8-11(3,4)13-10/h9-10H,5-8H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QUBNQDBPPTZYJL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
186.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
186.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1OC(CC(O1)(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1OC(CC(O1)(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
5  11  3
6  7  3

$$$$
