Mrv1652306031608152D          

 15 14  0  0  0  0            999 V2000
   -5.5539    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  3  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013287

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCCCCCCOCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C13H25NO/c1-13(2)9-6-4-3-5-7-11-15-12-8-10-14/h13H,3-9,11-12H2,1-2H3

> <INCHI_KEY>
XDCQMQXLBGPTHH-UHFFFAOYSA-N

> <FORMULA>
C13H25NO

> <MOLECULAR_WEIGHT>
211.349

> <EXACT_MASS>
211.193614429

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.69770256411808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(8-methylnonyl)oxy]propanenitrile

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
3.731255782333333

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.129809339205192

> <JCHEM_POLAR_SURFACE_AREA>
33.019999999999996

> <JCHEM_REFRACTIVITY>
64.203

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(8-methylnonyl)oxy]propanenitrile

> <JCHEM_VEBER_RULE>
1

> <NAME>
Propanenitrile, 3-(isodecyloxy)-

> <CAS>
64354-92-3

> <SYNONYMS>
3-(isodecyloxy)propiononitrile

$$$$