ContaminantDB: Showing structure for CHEM044966: 2,4,4,7-tetramethyl-6-octen-3-one

9815427
  -OEChem-10101916053D

35 34  0     0  0  0  0  0  0999 V2000
   -1.5005    0.2252    1.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359   -1.1277   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409   -0.5201   -0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -0.0338    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582    0.7313   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -2.2188   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -1.8043    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    0.5361   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410    0.4939   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249    2.2182   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    0.4931   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    1.6436    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.6368   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583   -0.0524   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422   -1.3321   -1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    0.3789   -1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997   -3.0670   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582   -2.5956   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -1.8392   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   -1.0839    1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791   -2.5570    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -2.3088    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    1.4273   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747   -0.5756   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624    0.9998   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    0.8637    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    2.4065   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    2.7917   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    2.6166    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    2.4530    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    2.0633   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970    1.3041    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4975   -0.2858   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351   -1.4879   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676   -1.0120    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  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 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9815427

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
26
32
46
8
41
34
42
22
21
27
45
23
24
43
9
16
18
36
37
33
13
4
40
3
44
7
14
6
25
10
30
20
5
12
11
28
47
29
19
15
17
31
35
39
38
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 -0.28
12 0.14
13 0.14
2 0.06
23 0.15
3 0.14
4 0.45
5 0.06
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 11 12 13 hydrophobe
3 2 6 7 hydrophobe
3 5 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0095C58300000002

> <PUBCHEM_MMFF94_ENERGY>
24

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18130786801802726526
124424 183 18341338816752124382
12932764 1 18340219582476289022
13024252 1 17313943151060623995
14713566 1 18202281411511670211
15775835 57 18409446985738326956
16945 1 18412555300852070838
17846911 113 18335135401749201221
18186145 218 18130792209245595164
18511873 20 18409166576488512130
20281407 28 7997965786690975660
20645477 56 18340203085280363464
20653085 51 18413110558603343990
21028194 46 18412831265491177292
21069387 34 16629693833991958350
21524375 3 18336830784032780047
23402539 116 18343291566139922877
23557571 272 17914342517900275134
305870 269 18042965363596797567
3248919 1 17131844170257258910
369184 2 18270967958970678066
5084963 1 18340777012890287234
5706482 22 18260541247033285507
57812782 119 18343018874234110660
69090 78 18343860030530710679
7364860 26 17978227154193712287
74978 22 18272939332127709238
81228 2 18049729816713323747

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
5.75
2.11
1.11
3.02
0.17
-0.3
-2.53
0.38
-0.46
0.07
-0.16
0.22
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.187

> <PUBCHEM_SHAPE_VOLUME>
164.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044966: 2,4,4,7-tetramethyl-6-octen-3-one

Structure for CHEM044966: 2,4,4,7-tetramethyl-6-octen-3-one