8048
  DSViewer          3D                             0

 38 37  0  0  0  0  0  0  0  0999 V2000
    1.7692    0.8520   -0.0000 O   0  0  0  0  0  0  0  0  0  1
    3.0393   -1.0432   -0.0008 O   0  0  0  0  0  0  0  0  0  2
    9.2697    0.8554    0.0006 C   0  0  0  0  0  0  0  0  0  3
    8.0050   -0.0221    0.0001 C   0  0  0  0  0  0  0  0  0  4
   10.5253   -0.0330    0.0002 C   0  0  0  0  0  0  0  0  0  5
    6.7674    0.8918    0.0004 C   0  0  0  0  0  0  0  0  0  6
   11.7762    0.8644    0.0008 C   0  0  0  0  0  0  0  0  0  7
    5.4830    0.0446   -0.0001 C   0  0  0  0  0  0  0  0  0  8
   13.0416   -0.0109    0.0004 C   0  0  0  0  0  0  0  0  0  9
    4.2671    0.9891    0.0003 C   0  0  0  0  0  0  0  0  0 10
   14.2884    0.8928    0.0009 C   0  0  0  0  0  0  0  0  0 11
    2.9963    0.1916   -0.0002 C   0  0  0  0  0  0  0  0  0 12
    0.7033   -0.1004   -0.0006 C   0  0  0  0  0  0  0  0  0 13
   -0.6447    0.6433   -0.0003 C   0  0  0  0  0  0  0  0  0 14
    9.2727    1.4849   -0.8893 H   0  0  0  0  0  0  0  0  0 15
    9.2726    1.4840    0.8910 H   0  0  0  0  0  0  0  0  0 16
    7.9958   -0.6507   -0.8904 H   0  0  0  0  0  0  0  0  0 17
    7.9956   -0.6516    0.8899 H   0  0  0  0  0  0  0  0  0 18
   10.5273   -0.6625    0.8901 H   0  0  0  0  0  0  0  0  0 19
   10.5274   -0.6616   -0.8902 H   0  0  0  0  0  0  0  0  0 20
    6.7840    1.5202    0.8908 H   0  0  0  0  0  0  0  0  0 21
    6.7841    1.5211   -0.8894 H   0  0  0  0  0  0  0  0  0 22
   11.7709    1.4939   -0.8891 H   0  0  0  0  0  0  0  0  0 23
   11.7708    1.4931    0.8912 H   0  0  0  0  0  0  0  0  0 24
    5.4588   -0.5836   -0.8905 H   0  0  0  0  0  0  0  0  0 25
    5.4586   -0.5844    0.8897 H   0  0  0  0  0  0  0  0  0 26
   13.0485   -0.6404    0.8903 H   0  0  0  0  0  0  0  0  0 27
   13.0486   -0.6396   -0.8900 H   0  0  0  0  0  0  0  0  0 28
    4.2985    1.6170    0.8907 H   0  0  0  0  0  0  0  0  0 29
    4.2986    1.6178   -0.8896 H   0  0  0  0  0  0  0  0  0 30
   15.1860    0.2745    0.0007 H   0  0  0  0  0  0  0  0  0 31
   14.2814    1.5219    0.8911 H   0  0  0  0  0  0  0  0  0 32
   14.2815    1.5227   -0.8886 H   0  0  0  0  0  0  0  0  0 33
    0.7740   -0.7251   -0.8910 H   0  0  0  0  0  0  0  0  0 34
    0.7739   -0.7259    0.8893 H   0  0  0  0  0  0  0  0  0 35
   -1.4596   -0.0805   -0.0007 H   0  0  0  0  0  0  0  0  0 36
   -0.7150    1.2693   -0.8899 H   0  0  0  0  0  0  0  0  0 37
   -0.7152    1.2685    0.8898 H   0  0  0  0  0  0  0  0  0 38
  1 12  1  0  0  0
  1 13  1  0  0  0
  2 12  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 15  1  0  0  0
  3 16  1  0  0  0
  4  6  1  0  0  0
  4 17  1  0  0  0
  4 18  1  0  0  0
  5  7  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6  8  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7  9  1  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8 10  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 11  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 12  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8048

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
132

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl decanoate

> <PUBCHEM_IUPAC_CAS_NAME>
decanoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl decanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl decanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
capric acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RGXWDWUGBIJHDO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
200.178

> <PUBCHEM_MOLECULAR_FORMULA>
C12H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
200.318

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.178

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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_COORDINATE_TYPE>
1
5
255

$$$$