ContaminantDB: Showing structure for CHEM027114: (±)-(E)-3-Methyl-4-decen-1-yl acetate

101416076
  -OEChem-09042104543D

39 38  0     1  0  0  0  0  0999 V2000
   -1.3698   -1.7174   -0.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654   -3.0345    0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874    1.0544    0.1333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3837   -0.0558    1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499    1.9606   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    2.8280   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    0.9644    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    1.8999    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498    1.9886   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292    1.9437    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    0.0800    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -1.0898    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -0.8983    1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335   -2.6772   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -3.2468   -1.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349    0.5655   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -0.5862    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412    0.3932    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362    1.4162   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275    2.6181   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717    3.5446   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337    3.4135    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460    1.5128    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339    0.3096    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    2.4565    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    1.4339   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409    1.3465    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300    2.7017   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    2.4613    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112   -0.4795   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491    0.7055    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875   -0.6218    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913   -1.8445    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -0.3680    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -1.5580    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475   -1.5219    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506   -3.7108   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -4.0114   -2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -2.4570   -2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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 13  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
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101416076

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
38
100
15
19
151
51
62
7
85
87
88
45
113
104
127
63
52
137
18
131
2
116
31
140
66
96
146
91
136
40
81
33
107
67
76
43
133
150
77
56
110
74
65
109
34
27
103
60
29
142
3
68
84
112
139
20
80
61
59
9
78
64
97
120
128
57
32
115
99
46
75
48
124
58
37
42
53
90
22
79
72
71
50
102
73
1
119
148
17
130
143
28
135
44
11
121
144
24
25
129
12
54
70
125
94
5
83
92
149
16
39
35
89
10
122
108
98
86
23
93
8
117
41
118
30
95
101
132
21
111
6
114
26
134
105
14
47
126
123
13
82
147
145
141
55
138
106
69
36
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
12 0.28
14 0.66
15 0.06
2 -0.57
25 0.15
26 0.15
3 0.14
6 0.14
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 13 hydrophobe
1 2 acceptor
5 5 6 7 9 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
060B7C8C00000004

> <PUBCHEM_MMFF94_ENERGY>
5.916

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18267871755437868869
12553582 1 17401494139354423968
1420 336 18264768942578255466
14251711 518 18119257409084137554
14251745 187 17907882620962883006
15006816 218 18121783828806282420
15279307 12 17973745841004272484
15279308 51 18262518220585388940
19777482 4 18051664905886288038
20442098 301 18194691594683528292
20645476 183 17460342011839172020
20905425 154 17541939789256647954
23419403 2 17319847253718677647
23728640 28 18341330084318740051
257057 1 17550941928834056023
539174 4 17626419759927565123
6338986 31 17406266007071135671
84936 31 17700416871387161575

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.38
4.31
1.31
2.91
2.73
0.16
-2.05
-2.03
-0.7
2.05
0.12
0.71
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
548.256

> <PUBCHEM_SHAPE_VOLUME>
187.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027114: (±)-(E)-3-Methyl-4-decen-1-yl acetate

Structure for CHEM027114: (±)-(E)-3-Methyl-4-decen-1-yl acetate