Mrv1652306031609142D          

 30 29  0  0  0  0            999 V2000
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    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9065   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0474   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
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 30 24  1  0  0  0  0
 30 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009847

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(CC)C(=O)OOC(C)(C)CCC(C)(C)OOC(=O)C(CC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H46O6/c1-9-13-15-19(11-3)21(25)27-29-23(5,6)17-18-24(7,8)30-28-22(26)20(12-4)16-14-10-2/h19-20H,9-18H2,1-8H3

> <INCHI_KEY>
JUIBLDFFVYKUAC-UHFFFAOYSA-N

> <FORMULA>
C24H46O6

> <MOLECULAR_WEIGHT>
430.626

> <EXACT_MASS>
430.329439201

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
50.19346627506216

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2-ethylhexanoyl)peroxy]-2,5-dimethylhexan-2-yl 2-ethylhexaneperoxoate

> <ALOGPS_LOGP>
7.11

> <JCHEM_LOGP>
7.990996965999998

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.100609076341976

> <JCHEM_POLAR_SURFACE_AREA>
71.06000000000002

> <JCHEM_REFRACTIVITY>
118.39179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2-ethylhexanoyl)peroxy]-2,5-dimethylhexan-2-yl 2-ethylhexaneperoxoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hexaneperoxoic acid, 2-ethyl-, 1,1,4,4-tetramethyl-1,4-butanediyl ester

> <CAS>
13052-09-0

> <SYNONYMS>
1,1,4,4-tetramethylbutane-1,4-diyl bis(2-ethylperoxyhexanoate)

$$$$