ContaminantDB: Showing structure for CHEM044660: 3-Methoxy-3-methylbutyl acetate

62308
  -OEChem-10101915553D

27 26  0     0  0  0  0  0  0999 V2000
   -2.1994    0.6876    0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366   -0.0014   -0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -0.1430    1.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157   -0.3669   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -0.1844   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -1.6885    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567   -0.2897   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -0.2020    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    1.9581    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048    0.0055    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617    0.2247   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268    0.7166   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -1.0013   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039   -1.7057    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962   -1.8233    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842   -2.5454    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -1.2224   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   -0.1216   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190    0.5059   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714    0.5914    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265   -1.1687    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    2.1085   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358    2.2196   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767    2.6941    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571    1.1902   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091   -0.5861   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919    0.2298   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  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 11  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62308

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 0.66
11 0.06
2 -0.43
3 -0.57
4 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
3 4 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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_CONFORMER_ID>
0000F36400000004

> <PUBCHEM_MMFF94_ENERGY>
29.0076

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16008742515716602438
124424 183 17703227300506722086
12932764 1 17489870436196159086
13024252 1 12757149082893400807
14144814 61 18186801370393056140
14325111 11 15338838685600598646
187816 3 18409720782125973983
190213 19 18333452062611104854
1986462 14 17489593346317650340
20711983 171 18340771442470925628
21524375 3 17696759852769202817
23402539 116 18341041978635263183
3248919 1 18407758127562558582
369184 2 16732701657880427687
8030462 33 18413102844863380750

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
6.58
1.32
1.09
6.01
0.29
0.01
0.26
-0.69
-1.45
0.34
0.03
-0.04
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
389.732

> <PUBCHEM_SHAPE_VOLUME>
131.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044660: 3-Methoxy-3-methylbutyl acetate

Structure for CHEM044660: 3-Methoxy-3-methylbutyl acetate