Mrv1652306031607512D          

 22 21  0  0  0  0            999 V2000
    8.1908   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.9520    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
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 16  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013620

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)CC(C)(OOC(C)(C)CC)OOC(C)(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O6/c1-9-14(4,5)19-21-16(8,12-13(17)18-11-3)22-20-15(6,7)10-2/h9-12H2,1-8H3

> <INCHI_KEY>
NICWAKGKDIAMOD-UHFFFAOYSA-N

> <FORMULA>
C16H32O6

> <MOLECULAR_WEIGHT>
320.426

> <EXACT_MASS>
320.21988875

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
35.50796965915328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3,3-bis[(2-methylbutan-2-yl)peroxy]butanoate

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.390516055999999

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.660210112227541

> <JCHEM_POLAR_SURFACE_AREA>
63.22000000000001

> <JCHEM_REFRACTIVITY>
82.9389

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3,3-bis[(2-methylbutan-2-yl)peroxy]butanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Butanoic acid, 3,3-bis[(1,1-dimethylpropyl)dioxy]-, ethyl ester

> <CAS>
67567-23-1

> <SYNONYMS>
ethyl 3,3-bis[(2-methylbutan-2-yl)peroxy]butanoate

$$$$