60032799
  -OEChem-05052404562D

 31 30  0     1  0  0  0  0  0999 V2000
    2.0000    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 O   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
    3.7320    0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    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
    3.7320    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    0.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -0.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    2.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    1.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7869    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  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  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>
60032799

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
139

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwCAgAACCAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyEAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-tert-butylhexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-tert-butylhexanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>tert</I>-butylhexanoate

> <PUBCHEM_IUPAC_NAME>
2-tert-butylhexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-tert-butylhexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-tert-butylhexanoate

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

> <PUBCHEM_IUPAC_INCHIKEY>
NBXCASFPBUZPGF-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
171.138504845

> <PUBCHEM_MOLECULAR_FORMULA>
C10H19O2-

> <PUBCHEM_MOLECULAR_WEIGHT>
171.26

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

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

> <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  5  3

$$$$