31404
  DSViewer          3D                             0

 40 40  0  0  0  0  0  0  0  0999 V2000
    2.2028    0.6816   -0.3470 O   0  0  0  0  0  0  0  0  0  1
    4.8874    2.3277    0.0992 C   0  0  0  0  0  0  0  0  0  2
    2.2723   -2.3155   -0.0680 C   0  0  0  0  0  0  0  0  0  3
    4.6656    0.7808    0.0396 C   0  0  0  0  0  0  0  0  0  4
    3.5415   -1.4297   -0.0429 C   0  0  0  0  0  0  0  0  0  5
    3.4756    0.0890   -0.1168 C   0  0  0  0  0  0  0  0  0  6
    5.9010    0.0112    0.1685 C   0  0  0  0  0  0  0  0  0  7
    4.6993   -2.0488    0.0846 C   0  0  0  0  0  0  0  0  0  8
    6.1411    2.5639    0.9716 C   0  0  0  0  0  0  0  0  0  9
    5.2499    2.8349   -1.3083 C   0  0  0  0  0  0  0  0  0 10
    3.7527    3.1941    0.6853 C   0  0  0  0  0  0  0  0  0 11
    1.8027   -2.4632   -1.5234 C   0  0  0  0  0  0  0  0  0 12
    2.6157   -3.7230    0.4745 C   0  0  0  0  0  0  0  0  0 13
    1.1023   -1.7230    0.7508 C   0  0  0  0  0  0  0  0  0 14
    5.9285   -1.3090    0.1680 C   0  0  0  0  0  0  0  0  0 15
    7.2360   -2.0284    0.2760 C   0  0  0  0  0  0  0  0  0 16
    6.8424    0.5513    0.2696 H   0  0  0  0  0  0  0  0  0 17
    4.7240   -3.1377    0.1274 H   0  0  0  0  0  0  0  0  0 18
    4.0472    4.2433    0.6625 H   0  0  0  0  0  0  0  0  0 19
    3.5605    2.8936    1.7153 H   0  0  0  0  0  0  0  0  0 20
    2.8480    3.0583    0.0927 H   0  0  0  0  0  0  0  0  0 21
    5.4067    3.9131   -1.2773 H   0  0  0  0  0  0  0  0  0 22
    4.4374    2.6061   -1.9979 H   0  0  0  0  0  0  0  0  0 23
    6.1627    2.3452   -1.6475 H   0  0  0  0  0  0  0  0  0 24
    6.3380    3.6335    1.0437 H   0  0  0  0  0  0  0  0  0 25
    6.9987    2.0668    0.5183 H   0  0  0  0  0  0  0  0  0 26
    5.9719    2.1581    1.9691 H   0  0  0  0  0  0  0  0  0 27
    0.2429   -2.3908    0.6931 H   0  0  0  0  0  0  0  0  0 28
    0.8319   -0.7478    0.3457 H   0  0  0  0  0  0  0  0  0 29
    1.7225   -4.3475    0.4572 H   0  0  0  0  0  0  0  0  0 30
    2.9800   -3.6393    1.4985 H   0  0  0  0  0  0  0  0  0 31
    3.3867   -4.1753   -0.1492 H   0  0  0  0  0  0  0  0  0 32
    0.9084   -3.0855   -1.5558 H   0  0  0  0  0  0  0  0  0 33
    2.5908   -2.9296   -2.1146 H   0  0  0  0  0  0  0  0  0 34
    1.5751   -1.4794   -1.9339 H   0  0  0  0  0  0  0  0  0 35
    1.4063   -1.6119    1.7917 H   0  0  0  0  0  0  0  0  0 36
    7.0618   -3.1042    0.2591 H   0  0  0  0  0  0  0  0  0 37
    7.7257   -1.7548    1.2106 H   0  0  0  0  0  0  0  0  0 38
    7.8743   -1.7510   -0.5629 H   0  0  0  0  0  0  0  0  0 39
    2.2092    1.6220   -0.4423 H   0  0  0  0  0  0  0  0  0 40
  1  6  1  0  0  0
  1 40  1  0  0  0
  2  4  1  0  0  0
  2  9  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3  5  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  6  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5  8  2  0  0  0
  7 15  2  0  0  0
  7 17  1  0  0  0
  8 15  1  0  0  0
  8 18  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 19  1  0  0  0
 11 20  1  0  0  0
 11 21  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 28  1  0  0  0
 14 29  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31404

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
207

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAAiAAECIgIJiKCERKAcAAkwBEImAeAwOAPoAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-ditert-butyl-4-methyl-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-ditert-butyl-4-methylphenol

> <PUBCHEM_IUPAC_NAME>
2,6-ditert-butyl-4-methylphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-ditert-butyl-4-methyl-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-ditert-butyl-4-methyl-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3

> <PUBCHEM_IUPAC_INCHIKEY>
NLZUEZXRPGMBCV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
220.183

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
220.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.183

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  7  8
5  6  8
5  8  8
7  15  8
8  15  8

$$$$
