ContaminantDB: Showing structure for CHEM044962: 2-(1,1-dimethylethoxy)methylethoxypropan-2-ol

57495069
  -OEChem-10101916043D

35 34  0     1  0  0  0  0  0999 V2000
    1.8709    0.4370    0.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802    0.9210   -0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517   -0.9128    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -0.6843    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    1.0730   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006    2.2598   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390   -1.6914   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -1.2962    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604   -0.1938   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    1.8394    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    0.4891    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036   -0.5058   -0.3114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5716   -1.7351   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    0.4047   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    1.4832   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504    2.7591   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    2.9784    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390   -2.6662   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -1.4009   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -1.8335   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -2.1674    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400   -0.9622   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    0.7103   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792    0.0311   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604   -0.5606    2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -1.6053    2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    1.3752    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    2.7229    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513    1.3481    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035    0.0260    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -0.0298   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405   -2.2438    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -2.4605   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918   -1.4811   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556   -1.5317   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 35  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  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 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
M  END
> <PUBCHEM_COMPOUND_CID>
57495069

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
75
61
96
92
78
37
7
87
93
81
31
53
35
45
86
30
22
72
28
36
54
94
79
58
46
32
90
11
74
73
24
6
12
88
97
41
82
84
71
89
25
13
52
70
17
98
2
5
21
60
83
38
8
55
100
51
43
47
68
49
80
15
64
48
91
39
63
76
33
66
59
65
27
85
57
19
23
29
77
99
67
9
44
95
40
4
18
10
56
14
69
42
50
20
16
34
26
62

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
10 0.28
11 0.28
12 0.28
2 -0.56
3 -0.68
35 0.4
4 0.28
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
4 4 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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_CONFORMER_ID>
036D4E1D00000003

> <PUBCHEM_MMFF94_ENERGY>
30.7954

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18341333314192110437
12553582 1 18412544318731360799
14251705 54 18267869565310899239
14252887 29 18201729448290125470
14350558 41 18411423924972818949
15375462 189 18335986440648913475
15757776 16 18186522098908719588
17834072 14 18341313531805158981
18186145 218 12685381707884704620
19107657 46 18413388722102383751
20201158 50 18335704948635024803
20291156 8 18410293614108059535
20442098 301 18130785650693293383
20645477 70 18265047114978108813
20671657 53 17967532367566996861
21354914 74 18187361034480283368
22959321 94 18412540998700632923
232386 152 18272656778660650341
23402539 116 18114179684278022834
23500284 5 18340208479622027065
449060 23 18340212890484692628
7364860 26 18198344150567229352
94968 8 18334861636069527138

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
7.36
2.2
1.01
3.45
0.57
-0.17
-3.95
-0.53
0.17
0.14
-0.61
-0.22
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
461.453

> <PUBCHEM_SHAPE_VOLUME>
160.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044962: 2-(1,1-dimethylethoxy)methylethoxypropan-2-ol

Structure for CHEM044962: 2-(1,1-dimethylethoxy)methylethoxypropan-2-ol