ContaminantDB: Showing structure for CHEM044417: 1-(1,1-dimethylethoxy)-2-methylpropane

118384
  -OEChem-10101915463D

27 26  0     0  0  0  0  0  0999 V2000
   -0.3394    0.3910   -0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -0.0062    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469    0.0025   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -0.4576    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876    0.0621    1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402    0.9650   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -1.4299   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512    1.4293    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299   -0.9562    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    0.0059   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -1.4888   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -0.4396    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    0.9882    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    0.0276    1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -0.7763    2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    0.9532   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    1.9939   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    0.7223   -0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -2.1912    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598   -1.6759   -0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -1.5516   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395    1.7470   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.5037    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175    2.1387   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154   -0.6491   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -1.9731   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703   -0.9868    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  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
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118384

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.28
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 8 9 hydrophobe
4 2 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0001CE7000000001

> <PUBCHEM_MMFF94_ENERGY>
23.4329

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17096095803973664633
12897270 3 18341046414692810524
12932741 1 17167864200899785986
12932764 1 18337120037374527406
14325111 11 18409727387231605124
14390081 3 18334008406388152469
15310529 11 18341047531352717391
15775835 57 18410860987962172404
19973954 147 18335702771049864428
20645464 45 17168140178255288248
20653085 51 18335981978563261613
23235687 12 18272660051462509958
23552423 10 18334855060553887182
29004967 10 17821738255479425144
3248919 1 17418098710770259150
369184 2 18410293631361664843
5084963 1 18343017821961880754

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.75
1.32
0.98
1.95
0
0.36
0.06
-0.21
0.16
-0.15
-0.58
0.04
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
325.723

> <PUBCHEM_SHAPE_VOLUME>
118.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044417: 1-(1,1-dimethylethoxy)-2-methylpropane

Structure for CHEM044417: 1-(1,1-dimethylethoxy)-2-methylpropane