75516
  -OEChem-11232503092D

 80 79  0     0  0  0  0  0  0999 V2000
   18.4545   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
75516

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
345

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dioctyl decanedioate

> <PUBCHEM_IUPAC_CAS_NAME>
decanedioic acid dioctyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dioctyl decanedioate

> <PUBCHEM_IUPAC_NAME>
dioctyl decanedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dioctyl decanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sebacic acid dioctyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H50O4/c1-3-5-7-9-15-19-23-29-25(27)21-17-13-11-12-14-18-22-26(28)30-24-20-16-10-8-6-4-2/h3-24H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MIMDHDXOBDPUQW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9.6

> <PUBCHEM_EXACT_MASS>
426.37091007

> <PUBCHEM_MOLECULAR_FORMULA>
C26H50O4

> <PUBCHEM_MOLECULAR_WEIGHT>
426.7

> <PUBCHEM_SMILES>
CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC

> <PUBCHEM_CONNECTIVITY_SMILES>
CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.37091007

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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

$$$$
