96021
 OpenBabel05082101102D

 29 29  0  0  1  0  0  0  0  0999 V2000
    3.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  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 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
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
96021

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
130

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAAAAAADxSggAMCCAAABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAIAAAAgAAAFAAAEAACAAAANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-isopropyl-5,5-dimethyl-1,3-dioxane

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-isopropyl-5,5-dimethyl-1,3-dioxane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18O2/c1-7(2)8-9(3,4)5-10-6-11-8/h7-8H,5-6H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KBYHWUXTLMRZHL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
158.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
158.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1C(COCO1)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1C(COCO1)(C)C

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
158.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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  5  3

$$$$
