24944713
  -OEChem-05132403332D

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    8.0622    1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.9330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    3.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5622    4.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -4.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4081    5.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    5.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5560   -2.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
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  4  5  1  0  0  0  0
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  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
24944713

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAABAAADwCAgAACCAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyFAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5,5-trimethylhexanoylperoxy 2-tert-butyl-3,5,5-trimethyl-hexaneperoxoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-tert-butyl-3,5,5-trimethylhexaneperoxoic acid (3,5,5-trimethyl-1-oxohexyl)dioxy ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5,5-trimethylhexanoylperoxy 2-<I>tert</I>-butyl-3,5,5-trimethylhexaneperoxoate

> <PUBCHEM_IUPAC_NAME>
3,5,5-trimethylhexanoylperoxy 2-tert-butyl-3,5,5-trimethylhexaneperoxoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5,5-trimethylhexanoylperoxy 2-tert-butyl-3,5,5-trimethyl-hexaneperoxoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-tert-butyl-3,5,5-trimethyl-hexaneperoxoic acid 3,5,5-trimethylhexanoylperoxy ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H42O6/c1-15(13-20(3,4)5)12-17(23)25-27-28-26-19(24)18(22(9,10)11)16(2)14-21(6,7)8/h15-16,18H,12-14H2,1-11H3

> <PUBCHEM_IUPAC_INCHIKEY>
QTMXVOKHFZUABD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
402.29813906

> <PUBCHEM_MOLECULAR_FORMULA>
C22H42O6

> <PUBCHEM_MOLECULAR_WEIGHT>
402.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(=O)OOOOC(=O)C(C(C)CC(C)(C)C)C(C)(C)C)CC(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC(=O)OOOOC(=O)C(C(C)CC(C)(C)C)C(C)(C)C)CC(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.29813906

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
22  27  3
7  12  3
8  9  3

$$$$