2833919
  -OEChem-05241309042D

 34 33  0     0  0  0  0  0  0999 V2000
    2.8660   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3170    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
    5.4641   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1830    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
    7.6962    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -1.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -0.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    0.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2833919

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
233

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADkSAgAICAAAABAAIAIAQAAIAAAAAAAAAAAFAAAAAABIIAAQAAAAEAAAAAAGKwFANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methoxy-2,6,6-trimethyl-heptane-3,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-methoxy-2,6,6-trimethylheptane-3,5-dione

> <PUBCHEM_IUPAC_NAME>
2-methoxy-2,6,6-trimethylheptane-3,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxy-2,6,6-trimethyl-heptane-3,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methoxy-2,6,6-trimethyl-heptane-3,5-dione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O3/c1-10(2,3)8(12)7-9(13)11(4,5)14-6/h7H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
PXJCDOSDACXFTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
200.141245

> <PUBCHEM_MOLECULAR_FORMULA>
C11H20O3

> <PUBCHEM_MOLECULAR_WEIGHT>
200.2747

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(=O)CC(=O)C(C)(C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(=O)CC(=O)C(C)(C)OC

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.141245

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$