ContaminantDB: Showing structure for CHEM044402: (E)-3-formylbut-2-enyl acetate

6365337
  -OEChem-10101915453D

20 19  0     0  0  0  0  0  0999 V2000
    1.5479   -0.4949   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    1.0764   -0.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634   -0.4547    0.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005    0.3985   -0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359   -0.2743   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    0.1557   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    1.4046    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288   -0.0251    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627   -0.7191   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -1.0670    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    0.6227   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961    1.3319   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481   -1.2097   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723    2.0115    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393    2.0328    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    1.1557    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048   -1.6375   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168   -1.9648    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581   -1.2999    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328   -0.6834    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6365337

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
16
46
24
10
26
34
42
36
37
33
45
15
19
38
27
2
31
23
29
44
13
6
20
32
12
47
5
9
18
30
11
35
25
7
43
8
21
28
4
41
40
14
39
3
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 0.06
13 0.15
17 0.06
2 -0.57
3 -0.57
4 0.42
5 -0.29
6 -0.12
7 0.14
8 0.66
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0061209900000001

> <PUBCHEM_MMFF94_ENERGY>
8.1266

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17603865624220609567
12932764 1 16200145474183780812
14325111 11 18410856546881488316
177051 138 18409166597610057174
190213 19 18411976945035490446
20201158 50 14562528466159478288
20211469 26 18186799166906138659
20279233 1 15285359526731460200
20281407 28 16008751303214285138
20645477 70 17676759899152209874
22485316 2 17676200286335279075
23048698 100 18261111880894085248
23402539 116 18271798013678683893
3248919 1 18201434744792920902
93112 12 10881692307543213650

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
7.3
1.14
0.8
0.96
0.24
0.03
-1.4
1.33
-0.03
0.16
0.07
0.04
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
354.899

> <PUBCHEM_SHAPE_VOLUME>
116.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044402: (E)-3-formylbut-2-enyl acetate

Structure for CHEM044402: (E)-3-formylbut-2-enyl acetate