53446056
  -OEChem-04262412322D

 34 33  0     1  0  0  0  0  0999 V2000
    2.0000   -0.8660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070   -2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070   -1.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    1.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  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  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53446056

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
158

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCAgAACCAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyEAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyl-2-isopropyl-hexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-2-propan-2-ylhexanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-2-propan-2-ylhexanoate

> <PUBCHEM_IUPAC_NAME>
2-ethyl-2-propan-2-ylhexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-2-propan-2-yl-hexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-2-isopropyl-hexanoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22O2/c1-5-7-8-11(6-2,9(3)4)10(12)13/h9H,5-8H2,1-4H3,(H,12,13)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
CKGDMPFIURNDQU-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
185.154154908

> <PUBCHEM_MOLECULAR_FORMULA>
C11H21O2-

> <PUBCHEM_MOLECULAR_WEIGHT>
185.28

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

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

> <PUBCHEM_CACTVS_TPSA>
40.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
185.154154908

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3  6  3

$$$$