142558
  -OEChem-05082408132D

 42 41  0     0  0  0  0  0  0999 V2000
    4.2057   -0.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    0.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378    1.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981    1.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378    0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057   -1.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -1.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    1.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7478    0.5867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9747    1.4336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278    1.6606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087    1.7161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    2.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875    1.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278   -0.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9747   -0.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7478    0.6606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -1.2984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957   -2.1453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426   -1.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497    0.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028    0.0676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -0.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689   -1.9185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158   -2.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427   -1.2984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722    1.8842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    1.8077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    0.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574    1.1339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    2.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075    1.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    0.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121   -0.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427   -1.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  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 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
142558

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
159

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADkSAgAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAAAAAAAAAAAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-tert-butyl-2,2,4,4-tetramethyl-pentan-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-tert-butyl-2,2,4,4-tetramethyl-3-pentanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-<I>tert</I>-butyl-2,2,4,4-tetramethylpentan-3-ol

> <PUBCHEM_IUPAC_NAME>
3-tert-butyl-2,2,4,4-tetramethylpentan-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-tert-butyl-2,2,4,4-tetramethyl-pentan-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-tert-butyl-2,2,4,4-tetramethyl-pentan-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H28O/c1-10(2,3)13(14,11(4,5)6)12(7,8)9/h14H,1-9H3

> <PUBCHEM_IUPAC_INCHIKEY>
LIUBOLYWYDGCSJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
200.214015512

> <PUBCHEM_MOLECULAR_FORMULA>
C13H28O

> <PUBCHEM_MOLECULAR_WEIGHT>
200.36

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.214015512

> <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

$$$$