ContaminantDB: Showing structure for CHEM013253: 4-Pentenoic acid, 3,3-dimethyl-, methyl ester

114129
  -OEChem-10091912243D

24 23  0     0  0  0  0  0  0999 V2000
    1.9973    0.6501   -0.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -1.0555    1.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367    0.4552    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    0.8428    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0190    0.8490   -1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406    1.2644    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584   -1.0187    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388    0.0207    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6676   -1.9716   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912   -0.0364   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    1.9060    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959    0.7194    1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    0.2797   -1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    1.9124   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    0.6771   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    2.3422    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360    1.0544    1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    1.0290   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -1.3266    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -2.9905   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -1.7736   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547   -0.1600    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    0.5698   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -1.0070   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
114129

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
15
20
18
9
14
16
6
10
4
19
8
17
7
13
3
12
11
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.28
19 0.15
2 -0.57
20 0.15
21 0.15
3 0.14
4 0.06
7 -0.29
8 0.66
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
3 3 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001BDD100000001

> <PUBCHEM_MMFF94_ENERGY>
19.3477

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.226

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13966968961016982811
12716758 59 18202286879189336112
12897270 3 17749664215948436862
12932764 1 18113896048795813624
13024252 1 15502381131668919117
14993402 34 18260828194389103533
15310529 11 17458627748567597312
15775835 57 18114190713485046252
16945 1 18341323453263709953
18342897 96 16515959268424133716
21040471 1 18200024028451250073
23235685 24 18129664084403177376
23552423 10 18264203793253314961
24536 1 17917129689376600624
29004967 10 16988850522501235440
369184 2 12751231510816870593
5084963 1 18187645864111295204
528862 383 17977952289124203915

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.76
1.58
1.18
2.67
0.68
0.22
0
0.56
-1.19
0.04
0.09
-0.09
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
364.645

> <PUBCHEM_SHAPE_VOLUME>
121.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013253: 4-Pentenoic acid, 3,3-dimethyl-, methyl ester

Structure for CHEM013253: 4-Pentenoic acid, 3,3-dimethyl-, methyl ester