53874672
  -OEChem-04192404582D

 58 57  0     1  0  0  0  0  0999 V2000
    5.4641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    2.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062    1.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    2.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    4.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    4.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592    3.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    2.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    1.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    2.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    3.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    4.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    4.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -4.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -4.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -3.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -2.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -2.6940    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 24  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53874672

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
414

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAABAAADwCAgAACCAAAAAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyEAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,3-dimethylbutanoylperoxy 2-tert-butyl-3,3-dimethyl-hexaneperoxoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-tert-butyl-3,3-dimethylhexaneperoxoic acid (3,3-dimethyl-1-oxobutyl)dioxy ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,3-dimethylbutanoylperoxy 2-<I>tert</I>-butyl-3,3-dimethylhexaneperoxoate

> <PUBCHEM_IUPAC_NAME>
3,3-dimethylbutanoylperoxy 2-tert-butyl-3,3-dimethylhexaneperoxoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3-dimethylbutanoylperoxy 2-tert-butyl-3,3-dimethyl-hexaneperoxoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-tert-butyl-3,3-dimethyl-hexaneperoxoic acid 3,3-dimethylbutanoylperoxy ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H34O6/c1-10-11-18(8,9)14(17(5,6)7)15(20)22-24-23-21-13(19)12-16(2,3)4/h14H,10-12H2,1-9H3

> <PUBCHEM_IUPAC_INCHIKEY>
HFOIWTDMPVWRDJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
346.23553880

> <PUBCHEM_MOLECULAR_FORMULA>
C18H34O6

> <PUBCHEM_MOLECULAR_WEIGHT>
346.5

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

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

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.23553880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
8  16  3

$$$$