110973
  -OEChem-04242414182D

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    7.1962    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
110973

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
501

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADRSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAABABIAAAACAAAFAAACAAGIyAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-bis(2-ethylhexanoyloxy)propyl 2-ethylhexanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethylhexanoic acid 2,3-bis(2-ethyl-1-oxohexoxy)propyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-bis(2-ethylhexanoyloxy)propyl 2-ethylhexanoate

> <PUBCHEM_IUPAC_NAME>
2,3-bis(2-ethylhexanoyloxy)propyl 2-ethylhexanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-bis(2-ethylhexanoyloxy)propyl 2-ethylhexanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethylhexanoic acid 2,3-bis(2-ethylhexanoyloxy)propyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
DGSZGZSCHSQXFV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.5

> <PUBCHEM_EXACT_MASS>
470.36073931

> <PUBCHEM_MOLECULAR_FORMULA>
C27H50O6

> <PUBCHEM_MOLECULAR_WEIGHT>
470.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC

> <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>
3

> <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>
7  14  3
8  18  3
9  19  3

$$$$