53446432
  -OEChem-04262410442D

 31 30  0     1  0  0  0  0  0999 V2000
    5.4641    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  3  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
    2.8660   -0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2320    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147    1.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    2.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    2.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    1.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  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 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53446432

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
148

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCAgAACCAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyAAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyl-2,4-dimethyl-hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-2,4-dimethylhexanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-2,4-dimethylhexanoate

> <PUBCHEM_IUPAC_NAME>
2-ethyl-2,4-dimethylhexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-2,4-dimethyl-hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-2,4-dimethyl-hexanoate

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

> <PUBCHEM_IUPAC_INCHIKEY>
ZBLXSGOBZUKXBT-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
171.138504845

> <PUBCHEM_MOLECULAR_FORMULA>
C10H19O2-

> <PUBCHEM_MOLECULAR_WEIGHT>
171.26

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

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

> <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>
2

> <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>
3  8  3
5  9  3

$$$$