10850
  -OEChem-05302104172D

 83 82  0     0  0  0  0  0  0999 V2000
   11.5263    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5885    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7258    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1210    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3176   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1928    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7645    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9914    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
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 33 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10850

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
461

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAABABIAAAACAAAFAAACAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-di(octanoyloxy)propyl octanoate

> <PUBCHEM_IUPAC_CAS_NAME>
octanoic acid 2,3-bis(1-oxooctoxy)propyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-di(octanoyloxy)propyl octanoate

> <PUBCHEM_IUPAC_NAME>
2,3-di(octanoyloxy)propyl octanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-di(octanoyloxy)propyl octanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
caprylic acid 2,3-dicaprylyloxypropyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
VLPFTAMPNXLGLX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.9

> <PUBCHEM_EXACT_MASS>
470.36073931

> <PUBCHEM_MOLECULAR_FORMULA>
C27H50O6

> <PUBCHEM_MOLECULAR_WEIGHT>
470.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.36073931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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

$$$$
