ContaminantDB: Showing structure for CHEM006216: 2-ISOPROPYL-5-METHYL-2-HEXENAL

5362661
  -OEChem-10091915503D

29 28  0     0  0  0  0  0  0999 V2000
   -3.0527    1.2507   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -0.1475   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462   -0.0364    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424   -1.0667   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781    0.3704    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    0.8054    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    1.2229   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203   -0.9829    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325   -1.6021    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253   -1.2623   -1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    1.4485    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -0.6632   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621   -1.0361    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792    0.4170    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -1.7044    0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804    1.8683    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    1.1121   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    1.8000   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189    1.8087    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -1.1088   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -1.9807    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938   -0.5093    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559   -1.4598    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -2.6760    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2977   -1.1137    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525   -2.3275   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -0.7611   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -0.8755   -2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590    2.4714    0.3349 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  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362661

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
7
10
2
12
4
6
5
3
11
14
9
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
11 0.5
16 0.15
29 0.06
3 0.14
4 0.14
5 -0.12
6 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 7 8 hydrophobe
3 4 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051D3E500000001

> <PUBCHEM_MMFF94_ENERGY>
9.8161

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18342168947329559928
12897270 3 18190463946783559884
12932764 1 17988365982952146192
14577589 140 18272932687338665566
15310529 11 18337680822664444426
18186145 218 17385439930139249306
18619055 16 18343866593641626280
20201158 50 17418090971392218094
20279233 1 17203887449095342638
20645476 183 18115304471376983251
20871998 184 18272658969236317879
21524375 3 18124875660236678649
23552423 10 18333448750938267962
25610 137 17826526744366124938
3248919 1 18187353372548693090
528862 383 17680984094024371635
8030462 33 18336535118605449146
9939556 21 18334297548271655644

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.45
1.7
1.1
3.49
0.01
-0.21
-0.38
-0.52
-0.91
-0.1
-0.23
-0.27
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
409.607

> <PUBCHEM_SHAPE_VOLUME>
139.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006216: 2-ISOPROPYL-5-METHYL-2-HEXENAL

Structure for CHEM006216: 2-ISOPROPYL-5-METHYL-2-HEXENAL