ContaminantDB: Showing structure for CHEM017707: 3,7-Dimethyloctan-3-yl acetate

89385
  -OEChem-10091912483D

38 37  0     1  0  0  0  0  0999 V2000
    2.2802    0.0831    0.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    1.5287   -0.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399   -0.6392    0.3153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0598    0.3330    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997   -0.3059   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    0.7224   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020   -1.1829   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125    0.1343   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765   -1.7818    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -2.0613   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207   -1.0111    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9743    1.2362   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    1.1451    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8587    1.7993    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.1878   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506    0.7721    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218   -1.1256    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -0.7243   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053    1.5433   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    1.1611    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   -1.8023   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935   -0.4087   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702   -0.2540   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.3921    2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -2.5002    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996   -2.3259    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   -1.5226   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -2.3900   -2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321   -2.9603   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471   -1.3322    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -0.7088    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800   -1.8871    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9526    0.8466   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7167    2.0517   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716    1.6558    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872    1.0882    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    2.1624    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1675    2.6516    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  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 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89385

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
3 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
3 8 11 12 hydrophobe
4 4 5 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00015D2900000003

> <PUBCHEM_MMFF94_ENERGY>
27.5763

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.325

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18059576922607931534
11715629 250 17968370157315891085
12616999 72 17775279474074486991
12932764 1 17822857464201682503
13296908 3 18411141316631085775
14252887 29 18411709798344012027
15061688 2 18270394035671435736
15502722 9 18202007624616031886
170605 34 18410571807698003722
18186145 218 18188212001120256677
20279233 1 17821729434085967859
20388580 30 17416695648271566694
20645477 56 17531240605517202205
20645477 70 18130222658333700191
20671657 53 17700991950286269590
20708731 107 18130793317568716790
21452121 103 18342449318700258872
21524375 3 18338231699665516720
23402539 116 18263071253327143180
23402655 69 18202562873946298837
23557571 272 18113616772821428837
23559900 14 18340767027123414279
3060560 45 18337670793694899159
42 15 8574714615731443525
449060 50 18341613750251069433
522135 26 17775003449606291293
58051976 378 18263640822294640007
6333272 397 17968661639160076473
633830 44 18269833134654473175
7364860 26 18272932687586468398
81539 233 18411135866043092324
90127 26 18337118848349419385

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.63
2
1.09
10.2
0.22
0
-2.88
-0.41
-1.95
-0.11
-0.61
0.38
0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
517.678

> <PUBCHEM_SHAPE_VOLUME>
173.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017707: 3,7-Dimethyloctan-3-yl acetate

Structure for CHEM017707: 3,7-Dimethyloctan-3-yl acetate