5354339
  -OEChem-06191315132D

 36 36  0     1  0  0  0  0  0999 V2000
    5.4641   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    0.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  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 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  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 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5354339

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
177

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAAAAAADRSwgAMCCAAABACAACBCAAAAAAAAAAAICAAAAAAQBAIAIQAiEAAFAAAEIAGAwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane

> <PUBCHEM_IUPAC_CAS_NAME>
5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane

> <PUBCHEM_IUPAC_NAME>
5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-ethyl-2-[(E)-prop-1-enyl]-4-propyl-1,3-dioxane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O2/c1-4-7-11-10(6-3)9-13-12(14-11)8-5-2/h5,8,10-12H,4,6-7,9H2,1-3H3/b8-5+

> <PUBCHEM_IUPAC_INCHIKEY>
ZBUDOBDQRRGWFF-VMPITWQZSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
198.16198

> <PUBCHEM_MOLECULAR_FORMULA>
C12H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
198.30188

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1C(COC(O1)C=CC)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1C(COC(O1)/C=C/C)CC

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.16198

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
3  15  3
4  16  3
8  23  3

$$$$