53446034
  -OEChem-04252409192D

 35 34  0     1  0  0  0  0  0999 V2000
    2.5369   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 35  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  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 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  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>
53446034

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
167

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyFAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-3,5,5-trimethylhexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-3,5,5-trimethylhexanoic acid

> <PUBCHEM_IUPAC_NAME>
2-ethyl-3,5,5-trimethylhexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-3,5,5-trimethyl-hexanoic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22O2/c1-6-9(10(12)13)8(2)7-11(3,4)5/h8-9H,6-7H2,1-5H3,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
YUAYGWBYILMNKO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
186.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C11H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
186.29

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C(C)CC(C)(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>
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
6  11  3

$$$$