nmpc 679-bis (2-ethylhexyl)phthalate  (8343)
  -OEChem-12012308272D

 66 66  0     1  0  0  0  0  0999 V2000
   10.6603   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5263    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 18  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 19  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 20  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 63  1  0  0  0  0
 26 28  1  0  0  0  0
 26 64  1  0  0  0  0
 27 28  2  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8343

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
394

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADQCgmAIyCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
bis(2-ethylhexyl) benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,2-dicarboxylic acid bis(2-ethylhexyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
bis(2-ethylhexyl) benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
bis(2-ethylhexyl) benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis(2-ethylhexyl) benzene-1,2-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzene-1,2-dicarboxylic acid bis(2-ethylhexyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
BJQHLKABXJIVAM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
7.4

> <PUBCHEM_EXACT_MASS>
390.27700969

> <PUBCHEM_MOLECULAR_FORMULA>
C24H38O4

> <PUBCHEM_MOLECULAR_WEIGHT>
390.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.27700969

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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

> <PUBCHEM_BONDANNOTATIONS>
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
5  9  3
6  10  3

$$$$
