ContaminantDB: Showing structure for CHEM012908: 2-Propenoic acid, 2-methyl-, 1,1-dimethylethyl ester

11448
  -OEChem-10091910283D

24 23  0     0  0  0  0  0  0999 V2000
   -0.2996   -0.5817    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277    1.6021    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -0.1372   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927    0.7024   -1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -1.3777   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    0.6895    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462    0.3988    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -0.2133    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   -1.7030    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548    0.6200   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598    0.2185   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673    0.8279   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    1.7143   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -2.0068    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -1.9971   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107   -1.1168   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    1.6958    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734    0.8262    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    0.1887    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -2.1388    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -2.1392   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -2.0028    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    0.2353   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462    1.6994   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  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  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11448

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 -0.3
2 -0.57
23 0.15
24 0.15
3 0.28
7 0.71
8 -0.12
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00002CB800000001

> <PUBCHEM_MMFF94_ENERGY>
25.7457

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18409446981838901276
12932764 1 18041002795618576010
16945 1 18338517550754732100
19837323 101 16081362991247015709
20201158 50 18334572490149688323
20653085 51 17969777476153963885
23552423 10 18260552173662207806
29004967 10 18333736818658038432
3248919 1 18059569148949377254
369184 2 18411136905182539235
5084963 1 18263080066668456897
8030462 33 17917987261322795388

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.32
1.49
0.93
1.36
0.34
0
0.63
0
0.17
0
-0.64
-0.23
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
371.884

> <PUBCHEM_SHAPE_VOLUME>
120.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012908: 2-Propenoic acid, 2-methyl-, 1,1-dimethylethyl ester

Structure for CHEM012908: 2-Propenoic acid, 2-methyl-, 1,1-dimethylethyl ester