17769181
  -OEChem-04232422212D

 38 37  0     1  0  0  0  0  0999 V2000
    2.5369   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1160    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.3840    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -1.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -0.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    1.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    1.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    0.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    1.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    1.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 38  1  0  0  0  0
  2 10  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 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  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 13  1  0  0  0  0
  8 14  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
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17769181

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
197

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyFAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopropyl-2,3,5-trimethyl-hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,3,5-trimethyl-2-propan-2-ylhexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3,5-trimethyl-2-propan-2-ylhexanoic acid

> <PUBCHEM_IUPAC_NAME>
2,3,5-trimethyl-2-propan-2-ylhexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,5-trimethyl-2-propan-2-yl-hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isopropyl-2,3,5-trimethyl-hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H24O2/c1-8(2)7-10(5)12(6,9(3)4)11(13)14/h8-10H,7H2,1-6H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
RZRSQXVQROBOCW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
200.177630004

> <PUBCHEM_MOLECULAR_FORMULA>
C12H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
200.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C)C(C)(C(C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(C)C(C)(C(C)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.177630004

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  7  3
4  9  3

$$$$