53424394
 OpenBabel05082101102D

 41 40  0  0  0  0  0  0  0  0999 V2000
    6.7320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750   -1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750   -0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2881    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 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 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  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
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53424394

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
167

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADgCAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyIAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-butyl-2-ethyl-hexanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-butyl-2-ethylhexanoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-butyl-2-ethylhexanoate

>  <PUBCHEM_IUPAC_NAME>
methyl 2-butyl-2-ethylhexanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-butyl-2-ethyl-hexanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-butyl-2-ethyl-hexanoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H26O2/c1-5-8-10-13(7-3,11-9-6-2)12(14)15-4/h5-11H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HHQZPWYFLOPSEJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.8

>  <PUBCHEM_EXACT_MASS>
214.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
214.34

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
214.19328

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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

$$$$
