59927800
  -OEChem-05142414202D

 31 30  0     1  0  0  0  0  0999 V2000
    7.1962   -0.5670    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    0.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  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
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
59927800

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
144

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCAgAACCAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGISAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-ethyl-4,4-dimethyl-hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-ethyl-4,4-dimethylhexanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-ethyl-4,4-dimethylhexanoate

> <PUBCHEM_IUPAC_NAME>
3-ethyl-4,4-dimethylhexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-ethyl-4,4-dimethyl-hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-ethyl-4,4-dimethyl-hexanoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O2/c1-5-8(7-9(11)12)10(3,4)6-2/h8H,5-7H2,1-4H3,(H,11,12)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
VJWSIXMWFGMJEB-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
171.138504845

> <PUBCHEM_MOLECULAR_FORMULA>
C10H19O2-

> <PUBCHEM_MOLECULAR_WEIGHT>
171.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC(=O)[O-])C(C)(C)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC(=O)[O-])C(C)(C)CC

> <PUBCHEM_CACTVS_TPSA>
40.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
171.138504845

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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  6  3

$$$$