ContaminantDB: Showing structure for CHEM026546: (E)-5-Methyl-3-hexen-2-one

27796011
  -OEChem-09042103493D

20 19  0     0  0  0  0  0  0999 V2000
   -1.4472    1.2852   -0.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -0.0051   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -1.2367   -0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    1.1577   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -0.3294    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339   -0.2475    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    0.1794   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -0.8035   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.2902   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -1.5828   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -2.0641   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329   -1.0142   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500    0.9166    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    1.4060   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672    2.0550    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -0.6693    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454   -0.5472    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979   -0.3980   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -1.7603    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479   -0.9787   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  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>
27796011

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
16 0.15
17 0.15
2 0.14
5 -0.29
6 -0.14
7 0.49
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
5

> <PUBCHEM_CONFORMER_ID>
01A8222B00000001

> <PUBCHEM_MMFF94_ENERGY>
12.4776

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18340767147287085493
14390081 3 17748820821842156357
15310529 11 18060700597779782709
20651381 17 17896306081892666936
21040471 1 16588026796694913258
23235685 24 16443359628017378205
23235687 12 18271811193915118902
23552423 10 18201442432631770023
24536 1 17988917821440109417
29004967 10 16559025008517108379
369184 2 10737287969679254423
5084963 1 18272652333327294042

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
3.6
1.24
1.04
0.39
0.04
0.26
0.33
-0.96
-0.44
-0.3
0.1
0.04
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
291.742

> <PUBCHEM_SHAPE_VOLUME>
101.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026546: (E)-5-Methyl-3-hexen-2-one

Structure for CHEM026546: (E)-5-Methyl-3-hexen-2-one