62164
  -OEChem-05122423442D

 47 46  0     0  0  0  0  0  0999 V2000
    4.5981   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1830    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
    2.3660    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  0  0  0  0
 12 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
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62164

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
192

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADgCggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAAAIAAAACAAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
decyl 2,2-dimethylpropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethylpropanoic acid decyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
decyl 2,2-dimethylpropanoate

> <PUBCHEM_IUPAC_NAME>
decyl 2,2-dimethylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
decyl 2,2-dimethylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethylpropionic acid decyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H30O2/c1-5-6-7-8-9-10-11-12-13-17-14(16)15(2,3)4/h5-13H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
OAKPWFOEHKUXBX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.9

> <PUBCHEM_EXACT_MASS>
242.224580195

> <PUBCHEM_MOLECULAR_FORMULA>
C15H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
242.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCOC(=O)C(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCOC(=O)C(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.224580195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$