Mrv1652306031608152D          

 18 17  0  0  0  0            999 V2000
    2.0527    3.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9773    4.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946    4.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323    4.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1978    4.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0687    2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    3.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8482    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4450    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2623    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387    3.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559    3.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0418    3.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6278    3.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6655    2.8579    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
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 14  4  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  3  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044451

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(CC)CCC(C)CC(CC)OCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H31NO/c1-5-15(6-2)10-9-14(4)13-16(7-3)18-12-8-11-17/h14-16H,5-10,12-13H2,1-4H3

> <INCHI_KEY>
RDJHCPHGTDLKEZ-UHFFFAOYSA-N

> <FORMULA>
C16H31NO

> <MOLECULAR_WEIGHT>
253.43

> <EXACT_MASS>
253.240564622

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
32.05064760315803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(8-ethyl-5-methyldecan-3-yl)oxy]propanenitrile

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
4.957372298333333

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.151620129696506

> <JCHEM_POLAR_SURFACE_AREA>
33.019999999999996

> <JCHEM_REFRACTIVITY>
77.69440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(8-ethyl-5-methyldecan-3-yl)oxy]propanenitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
Propanenitrile, 3-(tridecyloxy)-, branched and linear

> <CAS>
68479-06-1

$$$$