Mrv1652306031608402D          

 20 20  0  0  0  0            999 V2000
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 13  2  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  2  0  0  0  0
 19 11  1  0  0  0  0
 19 15  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044910

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCOC(=O)C(C)(C)OC(C)C1CCCC(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H32O3/c1-7-11-19-15(18)17(5,6)20-13(2)14-9-8-10-16(3,4)12-14/h13-14H,7-12H2,1-6H3

> <INCHI_KEY>
RFRFKRLUTBNVAN-UHFFFAOYSA-N

> <FORMULA>
C17H32O3

> <MOLECULAR_WEIGHT>
284.44

> <EXACT_MASS>
284.23514489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
34.432895349603726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropanoate

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
4.747211786666668

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.254252087579155

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
81.53350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropanoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-(1-(3',3'-dimethyl-1'-cyclohexyl)ethoxy)-2-methyl propyl propanoate

$$$$