ContaminantDB: Showing structure for CHEM045108: (E)-2-benzylideneoctanal, alpha-Hexyl Cinnamic Aldehyde, (2E)-2-(phenylmethylidene)octanal

7585
  -OEChem-10101916093D

36 36  0     0  0  0  0  0  0999 V2000
    0.5426    3.9062   -0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -0.1325    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104    0.5452   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328   -0.7069   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    1.1414    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487   -1.3763    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834    1.8500   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9364   -1.9248   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598    1.3491   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275   -0.0260   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698    3.2907   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -1.0042   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -0.3318    0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -2.3115   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -1.6393    1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -2.6291    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   -0.9361    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087    0.5959    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663   -0.1844   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    1.3408   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814   -1.4361   -0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525    0.0975   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363    0.3362    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    1.8318    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928   -0.6540    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353   -2.1941    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315   -2.6736   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7234   -2.3998    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933   -1.1252   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715    1.9697   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    3.7908   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -0.7703   -2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281    0.4299    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -3.0823   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -1.8869    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593   -3.6471    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  2  3  0  0  0
  7 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7585

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
58
26
55
57
21
65
67
56
22
68
30
36
54
28
59
41
35
48
50
32
45
14
29
64
60
34
44
61
47
10
20
27
11
33
13
8
46
17
38
19
43
7
5
53
24
15
23
18
51
63
25
49
4
52
6
16
66
2
42
62
31
12
37
40
3
9
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.03
11 0.5
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
30 0.15
31 0.06
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
5 0.14
7 -0.12
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 8 hydrophobe
3 2 4 6 hydrophobe
3 3 5 7 hydrophobe
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00001DA100000001

> <PUBCHEM_MMFF94_ENERGY>
23.8784

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.384

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18338516310047773430
11056379 131 18267031548967312636
11370993 144 17274824597861573242
12553582 1 18335690641972524026
12757275 245 18338796698355001558
13257819 37 17681542646205907165
13533116 47 17836648892306167979
14251731 5 18410574028291392082
14251764 30 17823716315700914875
15042514 8 18338241444577085145
17780758 139 17703511008829984722
1813 80 18341066201638804878
20291156 8 18408603690606191886
20645477 70 17758939803931742759
20871998 22 18266174109595664393
22445834 79 17622171582696175481
23557571 272 18056762031882806132
23559900 14 18339348687868797568
23598288 3 18263093149075966101
27216 239 10879990298119582295
458136 41 17469896939894584361

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
9.15
3.84
1
16.31
3.3
0.01
-10.18
0.53
-1.3
-0.44
-0.54
-0.34
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
643.026

> <PUBCHEM_SHAPE_VOLUME>
191.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045108: (E)-2-benzylideneoctanal, alpha-Hexyl Cinnamic Aldehyde, (2E)-2-(phenylmethylidene)octanal

Structure for CHEM045108: (E)-2-benzylideneoctanal, alpha-Hexyl Cinnamic Aldehyde, (2E)-2-(phenylmethylidene)octanal