ContaminantDB: Showing structure for CHEM045297: methyl 3-methyl-2-butenoate

13546
  -OEChem-10101916173D

18 17  0     0  0  0  0  0  0999 V2000
    1.8349    0.7716    0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -1.3065   -0.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378    0.1106    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    0.9927   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -1.3130    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    0.6308   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -0.1177   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583    0.2315    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568    0.5975   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109    2.0197   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653    1.0347    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -1.8862    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -1.8271   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159   -1.3393    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    1.6899   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403    1.0416    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613   -0.1722   -0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -0.5419    1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  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  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13546

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
15 0.15
2 -0.57
3 -0.28
4 0.14
5 0.14
6 -0.14
7 0.71
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <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>
000034EA00000001

> <PUBCHEM_MMFF94_ENERGY>
14.4632

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339073920849930712
12932741 1 18200888304509221095
12932764 1 16805594876455327316
14325111 11 18411699919845423472
14390081 3 18131066021990191265
21040471 1 18334583391113918933
23235685 24 18411131416188156017
23552423 10 18113905961126743046
29004967 10 18342745121423923400
5460574 1 8718828690893843997

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
4.43
1.24
0.65
1.44
0.33
-0.01
-0.81
-0.47
-0.55
-0.01
-0.01
0.03
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
283.453

> <PUBCHEM_SHAPE_VOLUME>
97.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045297: methyl 3-methyl-2-butenoate

Structure for CHEM045297: methyl 3-methyl-2-butenoate