19755106
  -OEChem-05132417072D

 41 40  0     1  0  0  0  0  0999 V2000
    2.5369   -0.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9821    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -0.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    0.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    1.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -2.1581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -2.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -1.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -2.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -0.9451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110    0.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -1.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -2.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380   -2.1581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    3.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    2.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490    1.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 41  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  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 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  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
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19755106

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
213

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyNAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,2-dimethylpropyl)-2,5-dimethyl-hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2,2-dimethylpropyl)-2,5-dimethylhexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,2-dimethylpropyl)-2,5-dimethylhexanoic acid

> <PUBCHEM_IUPAC_NAME>
2-(2,2-dimethylpropyl)-2,5-dimethylhexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2,2-dimethylpropyl)-2,5-dimethyl-hexanoic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H26O2/c1-10(2)7-8-13(6,11(14)15)9-12(3,4)5/h10H,7-9H2,1-6H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
JSWJMZFEMLQSDF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
214.193280068

> <PUBCHEM_MOLECULAR_FORMULA>
C13H26O2

> <PUBCHEM_MOLECULAR_WEIGHT>
214.34

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
214.193280068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  8  3

$$$$