Mrv1652306031609252D          

 18 17  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
    4.9717    1.7309    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
    3.9552    2.4454    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
    4.2572    1.3184    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  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM014705

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O4/c1-6-9-10-12(7-2)11-16-13(15)17-18-14(4,5)8-3/h12H,6-11H2,1-5H3

> <INCHI_KEY>
HTCRKQHJUYBQTK-UHFFFAOYSA-N

> <FORMULA>
C14H28O4

> <MOLECULAR_WEIGHT>
260.374

> <EXACT_MASS>
260.198759382

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
30.881915838108824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethylhexyl (2-methylbutan-2-yl)oxy carbonate

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
5.292002285999999

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.260777858399494

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
70.8644

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylhexyl (2-methylbutan-2-yl)oxy carbonate

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
70833-40-8

> <SYNONYMS>
O-(2-ethylhexyl) O,O-tert-pentyl peroxycarbonate

$$$$