61481328
  -OEChem-04242408402D

 38 37  0     1  0  0  0  0  0999 V2000
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771   -0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    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  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  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  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  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
 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>
61481328

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
177

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyNAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
5,5-dimethyl-2-(2-methylpropyl)hexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,5-dimethyl-2-(2-methylpropyl)hexanoic acid

> <PUBCHEM_IUPAC_NAME>
5,5-dimethyl-2-(2-methylpropyl)hexanoic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H24O2/c1-9(2)8-10(11(13)14)6-7-12(3,4)5/h9-10H,6-8H2,1-5H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
NAIWCCTXWIPKQX-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(CCC(C)(C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)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>
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>
6  5  3

$$$$