8455
  -OEChem-04192403112D

 43 43  0     0  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
    4.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5000    0.0000 C   0  0  0  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
    4.2690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    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    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -2.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380   -2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 43  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  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
  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
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8455

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
242

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwPAPoAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-bis(1,1-dimethylpropyl)phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-bis(2-methylbutan-2-yl)phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,4-bis(2-methylbutan-2-yl)phenol

> <PUBCHEM_IUPAC_NAME>
2,4-bis(2-methylbutan-2-yl)phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-bis(2-methylbutan-2-yl)phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-ditert-amylphenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26O/c1-7-15(3,4)12-9-10-14(17)13(11-12)16(5,6)8-2/h9-11,17H,7-8H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
WMVJWKURWRGJCI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
234.198365449

> <PUBCHEM_MOLECULAR_FORMULA>
C16H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
234.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)CC

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.198365449

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
14  15  8
4  13  8
4  8  8
5  14  8
5  8  8

$$$$