ContaminantDB: Showing structure for CHEM002492: 3-Methyl-2-pentene

642661
  -OEChem-10091904563D

18 17  0     0  0  0  0  0  0999 V2000
    1.4148   -0.1201   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    0.1958   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -0.5425    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.6363    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -0.7050   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -0.4645    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    0.7443   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -0.9314   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953   -0.7739    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788   -1.4355    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    0.2540    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568    1.7907    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719    2.0316    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452    2.2395   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656   -1.7358   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086   -0.7846    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -1.0588   -0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455    0.5749    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  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
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
642661

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 0.14
15 0.15
2 -0.28
4 0.14
5 -0.29
6 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 hydrophobe
1 4 hydrophobe
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0009CE6500000002

> <PUBCHEM_MMFF94_ENERGY>
2.9783

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9439409020692627263
16714656 1 18342746195176335911
20096714 4 17839190949702641165
21040471 1 17691415109228896268
23552449 1 18268706117518452872
23552449 11 18269550714136019769
29004967 10 18409169947462885178
5460574 1 9583526403597160559
5943 1 11709368501629695548

> <PUBCHEM_SHAPE_MULTIPOLES>
123.48
2.98
1.24
0.75
0.11
0.63
0.01
-1.07
-0.48
0.17
-0.09
-0.19
-0.03
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
215.814

> <PUBCHEM_SHAPE_VOLUME>
83.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM002492: 3-Methyl-2-pentene

Structure for CHEM002492: 3-Methyl-2-pentene