62740248
  -OEChem-05092409032D

 38 37  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
    2.8660   -0.3840    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
    2.0000   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.2500    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
    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
    1.6900   -0.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.7921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.1721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.9400    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
    7.7331    0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 38  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  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
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 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>
62740248

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
185

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADgCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyFAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H24O2/c1-6-12(7-2,10(13)14)9-8-11(3,4)5/h6-9H2,1-5H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
ILNBFRWVGAVGJH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
200.177630004

> <PUBCHEM_MOLECULAR_FORMULA>
C12H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
200.32

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC)(CCC(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>
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

$$$$