17968380
  -OEChem-05122415492D

 41 40  0     1  0  0  0  0  0999 V2000
    4.5981   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -0.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    0.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    2.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    2.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 41  1  0  0  0  0
  2 12  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 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  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 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 20  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
 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>
17968380

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
218

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyFAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-tert-butyl-3,5,5-trimethyl-hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-tert-butyl-3,5,5-trimethylhexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>tert</I>-butyl-3,5,5-trimethylhexanoic acid

> <PUBCHEM_IUPAC_NAME>
2-tert-butyl-3,5,5-trimethylhexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-tert-butyl-3,5,5-trimethyl-hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-tert-butyl-3,5,5-trimethyl-hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H26O2/c1-9(8-12(2,3)4)10(11(14)15)13(5,6)7/h9-10H,8H2,1-7H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
CAPFHXDVAFRLLC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
214.193280068

> <PUBCHEM_MOLECULAR_FORMULA>
C13H26O2

> <PUBCHEM_MOLECULAR_WEIGHT>
214.34

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

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

> <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>
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  8  3
4  5  3

$$$$