ContaminantDB: Showing structure for CHEM012049: Hexanoyl chloride, 3,5,5-trimethyl-

161929
  -OEChem-10091914493D

28 27  0     1  0  0  0  0  0999 V2000
   -3.8395   -0.5086   -0.9345 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -1.1677    1.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -0.4307   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159   -0.1737   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444    0.8918    0.3326 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9409    0.4257   -1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154   -0.0141    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -1.9066   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296    0.9513   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    2.2877    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -0.3553    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4361    0.0672   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -1.1291   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    0.6410    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901    0.2715   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390    1.4957   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387    0.1528   -2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847    1.0513    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -0.3264    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -0.5338    2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   -2.2521   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008   -2.5428    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -2.0685   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928    1.2269   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544    1.7222    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    3.0367    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    2.5566   -0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    2.4248    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  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  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  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
M  END
> <PUBCHEM_COMPOUND_CID>
161929

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
4
5
7
3
10
2
8
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.21
11 0.72
2 -0.57
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
4 3 4 5 9 hydrophobe
4 3 6 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0002788900000001

> <PUBCHEM_MMFF94_ENERGY>
31.1272

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.439

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18343294864421611288
12716758 59 18119524336795918873
12897270 3 18334307460918966420
12932764 1 17847063263741475467
14993402 34 18131072674857291565
16945 1 18340208591069461561
17990270 104 18411136956606258169
18186145 218 17023189288390987141
18619055 16 18113336401234425455
20201158 50 18408039623919186075
20281407 28 18343863320839467607
20645477 70 18194672886328155191
20653085 51 11602827852259804205
20711985 344 18119809110202089337
20828058 19 18130501942681845783
21028194 46 10735880564572687533
23552423 10 18116721716069041266
3248919 1 18260267429935569683
528862 383 18195518427216586832
581208 293 18130778009951650850
8030462 33 18412268306847555598
81228 2 18265050228371190153
81539 233 17973999845433552380

> <PUBCHEM_SHAPE_MULTIPOLES>
222.38
5.46
1.76
1.07
3.19
0.45
-0.11
-2.11
1.1
-0.5
-0.02
-0.24
-0.09
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.346

> <PUBCHEM_SHAPE_VOLUME>
142.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012049: Hexanoyl chloride, 3,5,5-trimethyl-

Structure for CHEM012049: Hexanoyl chloride, 3,5,5-trimethyl-