ContaminantDB: Showing structure for CHEM005635: ETHYL ISOBUTYRATE

7342
  -OEChem-09042103323D

20 19  0     0  0  0  0  0  0999 V2000
   -0.9174    0.3088   -0.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -1.4556    0.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    0.4260   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    1.3731    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768   -0.5026   -0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -0.3733    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -0.3263    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029    0.5499   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    1.0068   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    1.9787    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.8221    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    2.0534    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    0.0704   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.1985   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -1.0999    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -1.3014   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -0.4668    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588    0.0933   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346    1.5353    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846    0.7144   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  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  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7342

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
11
6
14
10
3
13
7
12
8
9
15
5
2
16
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
6 0.66
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00001CAE00000001

> <PUBCHEM_MMFF94_ENERGY>
5.0281

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17749393723540647257
12897270 3 18410855451939166957
12932741 1 18411705421513854867
12932764 1 18335978697350360543
14325111 11 18335422399921498527
14390081 3 18410568492394948065
21040471 1 18187084013374180450
23235685 24 17676210169107560479
29004967 10 17417821625329363190
3248919 1 16487262079564064711
5084963 1 18335147500407946757

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
4.41
1.19
0.82
2.91
0.1
-0.02
0.72
0.81
-0.55
-0.27
-0.24
-0.03
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
277.185

> <PUBCHEM_SHAPE_VOLUME>
99.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005635: ETHYL ISOBUTYRATE

Structure for CHEM005635: ETHYL ISOBUTYRATE