ContaminantDB: Showing structure for CHEM005138: CIS- AND TRANS-2-ISOBUTYL-4-METHYL-1,3-DIOXOLANE

86733
  -OEChem-09042104223D

26 26  0     1  0  0  0  0  0999 V2000
   -1.2843   -1.0555   -0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608    0.9846   -0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -0.4429   -0.3514 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0129   -0.8502    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089   -0.2495    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    0.0284    0.3654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5706    1.2000   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533   -0.6091   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    1.2722    0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -0.2781    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -0.7697   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -0.5582    1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -1.9452    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863   -0.6558    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739    0.1710    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718    1.1853   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289    2.1683    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -0.1329   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -1.6926   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946   -0.2812   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    1.7904   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777    1.6446    0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579    1.5782    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -0.4978   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955   -1.1693    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215    0.5586    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86733

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
1
4
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.56
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
000152CD00000002

> <PUBCHEM_MMFF94_ENERGY>
20.8951

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18272654562715877615
10857977 72 18113334240987045673
11062470 55 14129061417478288399
12897270 3 18334856099803999942
12932764 1 18335697221935981779
14325111 11 18342737425085219457
14390081 3 18409724054089219448
15310529 11 13912318005893539507
16945 1 18333447651178596755
19973954 147 18342737386399209680
20645464 45 18271794735895813882
23552423 10 18187365479792468670
29004967 10 12035738591254892998
3248919 1 17489298689864781346
369184 2 18260256443535794681
5084963 1 18334018259216981820
8030462 33 17967811609155250234

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.06
1.23
0.85
1.24
0.29
0.04
-0.26
0.11
-0.22
-0.01
-0.39
-0.03
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
373.785

> <PUBCHEM_SHAPE_VOLUME>
119.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005138: CIS- AND TRANS-2-ISOBUTYL-4-METHYL-1,3-DIOXOLANE

Structure for CHEM005138: CIS- AND TRANS-2-ISOBUTYL-4-METHYL-1,3-DIOXOLANE