Mrv1572004221604332D          

 17 16  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011920

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(CC)COC(=O)OOC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O4/c1-6-8-9-11(7-2)10-15-12(14)16-17-13(3,4)5/h11H,6-10H2,1-5H3

> <INCHI_KEY>
BRQMAAFGEXNUOL-UHFFFAOYSA-N

> <FORMULA>
C13H26O4

> <MOLECULAR_WEIGHT>
246.347

> <EXACT_MASS>
246.183109317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
28.933446585092785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butoxy 2-ethylhexyl carbonate

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.769479890999999

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.259992014190861

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
66.3404

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butoxy 2-ethylhexyl carbonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Carbonoperoxoic acid, OO-(1,1-dimethylethyl) O-(2-ethylhexyl) ester

> <CAS>
34443-12-4

> <SYNONYMS>
OO-tert-butyl O-(2-ethylhexyl) peroxycarbonate; tert-butoxy 2-ethylhexyl carbonate; tert-Butylperoxy 2-ethylhexyl carbonate

$$$$