62740072
  -OEChem-04162416132D

 35 34  0     0  0  0  0  0  0999 V2000
    7.1962    0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    1.1941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    1.5926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390   -1.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390   -0.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    1.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441    0.9821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    0.3621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 35  1  0  0  0  0
  2  9  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  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 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
M  END
> <PUBCHEM_COMPOUND_CID>
62740072

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
158

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyFAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-diethyl-5-methyl-hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-diethyl-5-methylhexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-diethyl-5-methylhexanoic acid

> <PUBCHEM_IUPAC_NAME>
2,2-diethyl-5-methylhexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-diethyl-5-methyl-hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-diethyl-5-methyl-hexanoic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
FJOBGWMLAOMVSZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
186.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C11H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
186.29

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.161979940

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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

$$$$