Mrv1652306031606382D          

 15 14  0  0  0  0            999 V2000
   -2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  3  0  0  0  0
 14 11  2  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043157

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC(C)C(CC)(C#N)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO2/c1-5-8-10(4)12(6-2,9-13)11(14)15-7-3/h10H,5-8H2,1-4H3

> <INCHI_KEY>
FOGOQVLUCORCHH-UHFFFAOYSA-N

> <FORMULA>
C12H21NO2

> <MOLECULAR_WEIGHT>
211.305

> <EXACT_MASS>
211.15722892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.508645250085053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-cyano-2-ethyl-3-methylhexanoate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.393827945666666

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.284659091806757

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
59.512900000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-cyano-2-ethyl-3-methylhexanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethyl 2-cyano-2-ethyl-3-methylhexanoate

> <CAS>
100453-11-0

$$$$