ContaminantDB: Showing structure for CHEM056552: 4-Methylen-2,2-dimethyl-1,3-dioxolane

12409146
  -OEChem-09162618023D

18 18  0     0  0  0  0  0  0999 V2000
   -0.5088    1.2160   -0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066   -0.9843    0.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228   -0.1062    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    1.2841   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452   -0.6380   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -0.0514    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -0.1341    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472   -0.5861   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955    1.7982    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973    1.8385   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192    0.0081   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -0.6730   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800   -1.6566   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    0.3293    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113    0.6187    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   -1.0473    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -1.6486    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853    0.0972   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12409146

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
17 0.15
18 0.15
2 -0.36
3 0.56
4 0.42
7 -0.06
8 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 3 5 6 hydrophobe
5 1 2 3 4 7 rings

> <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>
00BD593A00000001

> <PUBCHEM_MMFF94_ENERGY>
13.1725

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.335

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 15651817062632992549
14128692 85 17914596487669298799
18185500 45 18129655425786058095
21040471 1 17975971278266016076
23552423 10 18043816373118372446
24536 1 17603584144695899340
29004967 10 18187093861850111504
369184 2 15410887431958501886
5084963 1 18202273723651871186
5943 1 7826513930755950257

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.76
1.16
1.01
0.94
0.24
0.16
-0.7
0.08
0.13
-0.16
-0.64
-0.02
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
303.161

> <PUBCHEM_SHAPE_VOLUME>
93.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM056552: 4-Methylen-2,2-dimethyl-1,3-dioxolane

Structure for CHEM056552: 4-Methylen-2,2-dimethyl-1,3-dioxolane