ContaminantDB: Showing structure for CHEM044609: Ethyl 2-methylbut-3-enoate

3014026
  -OEChem-10101915523D

21 20  0     1  0  0  0  0  0999 V2000
    1.2854   -0.2536    0.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427    1.4813   -0.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552   -0.5324    0.1977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9311   -1.8600   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231    0.3720   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382    0.1628   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    0.4797   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -0.3441    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878    0.4942    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -0.7132    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457   -2.4159   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046   -2.4961   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -1.7083   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    0.4003   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643    0.6846   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    1.4267    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120    0.1877    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019   -0.5725    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -1.3026   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940    0.9909    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805    0.2786    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3014026

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
23
22
35
32
24
13
49
53
60
48
46
58
17
54
57
38
59
16
18
28
55
9
41
31
10
15
2
19
12
43
50
26
56
3
11
8
51
6
42
20
37
5
7
25
29
4
44
34
21
40
52
27
45
14
39
47
33
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
14 0.15
2 -0.57
20 0.15
21 0.15
3 0.2
5 0.66
6 -0.29
7 0.28
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 4 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
002DFD8A00000001

> <PUBCHEM_MMFF94_ENERGY>
6.2741

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408609136714335545
11062470 55 15698000725570613913
12932764 1 18040702689295177456
14325111 11 18343585135628409587
14993402 34 18409725179665920375
15310529 11 12901814026398061968
16714656 1 18408318878234060068
20645464 45 17988927777195458926
207724 885 18333450971241109505
20871998 184 17987521592144876279
21040471 1 18343311383198076023
23235685 24 18343582928120630035
23402539 116 16988836169063676765
23552423 10 17901105535883685988
29004967 10 16298102090225669785
3248919 1 17489311918680512180

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
5.24
1.32
0.76
2.5
0.48
-0.01
-0.5
-1.34
-0.4
0.28
-0.13
-0.04
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
320.582

> <PUBCHEM_SHAPE_VOLUME>
110

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044609: Ethyl 2-methylbut-3-enoate

Structure for CHEM044609: Ethyl 2-methylbut-3-enoate