221668
 OpenBabel05082101102D

 38 38  0  0  1  0  0  0  0  0999 V2000
    4.5981   -0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2320    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    2.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    0.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564   -0.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467   -0.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -1.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741   -1.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -0.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010    0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    1.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  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 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  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
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
221668

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
199

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAAAAAADxSggAICCAAABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAIAAAAiAAAFAAAEAACAAAANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyl-4-isopropyl-2,5,5-trimethyl-1,3-dioxane

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-2,5,5-trimethyl-4-propan-2-yl-1,3-dioxane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-2,5,5-trimethyl-4-propan-2-yl-1,3-dioxane

>  <PUBCHEM_IUPAC_NAME>
2-ethyl-2,5,5-trimethyl-4-propan-2-yl-1,3-dioxane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-2,5,5-trimethyl-4-propan-2-yl-1,3-dioxane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-4-isopropyl-2,5,5-trimethyl-1,3-dioxane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H24O2/c1-7-12(6)13-8-11(4,5)10(14-12)9(2)3/h9-10H,7-8H2,1-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BSGGXOUKQJUEMF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.5

>  <PUBCHEM_EXACT_MASS>
200.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
200.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(OCC(C(O1)C(C)C)(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(OCC(C(O1)C(C)C)(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
4  5  3
7  13  3

$$$$
