ContaminantDB: Showing structure for CHEM006161: ISOBUTYL 2-BUTENOATE

61135
  -OEChem-10091914193D

24 23  0     0  0  0  0  0  0999 V2000
   -0.3184    0.1696    0.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -1.6844   -0.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263    0.3279    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243   -0.5666    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910    1.5288   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225   -0.4762    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340   -0.5163   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    0.4052    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -0.0261   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275    0.8381    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    0.7192    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113   -1.4226    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909   -0.9423   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555    2.1596   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789    1.2074   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948    2.1515   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838    0.1501    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -1.3151    0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -0.8806   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    1.4248    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -1.0508   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748    0.4070    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628    1.8549    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968    0.9008   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  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 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  3  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61135

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
2
14
5
8
9
13
12
10
7
4
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.14
2 -0.57
20 0.15
21 0.15
4 0.28
7 0.71
8 -0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
3 3 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000EECF00000001

> <PUBCHEM_MMFF94_ENERGY>
10.6304

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12107784120566162611
12162725 195 17749395874865835357
12932764 1 14764057905528629491
14325111 11 18411136926794571194
14390081 3 18411136900998471585
170605 34 18410294692292725858
18186145 218 17418088845441480872
190213 19 16588024614925405736
20211469 26 12324233971146773012
20281407 28 10303814289236276500
20711985 327 15936415536971631311
21119208 17 13901913314469718728
21293036 1 17703791435459660480
22485316 2 10087641485795524588
23402539 116 17968088763933035295
23402655 69 18201993284216135189
366044 4 18343584075183203914

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
7.91
1.25
0.68
2.39
0.03
-0.01
1.94
0.58
-0.35
-0.22
-0.12
0.04
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
359.044

> <PUBCHEM_SHAPE_VOLUME>
123.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006161: ISOBUTYL 2-BUTENOATE

Structure for CHEM006161: ISOBUTYL 2-BUTENOATE