Mrv1652306031609242D          

 14 13  0  0  0  0            999 V2000
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    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
    1.6500    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  3  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013125

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC\C(C)=C(/[H])C#N)=C(\C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N/c1-4-10(2)6-5-7-11(3)8-9-12/h6,8H,4-5,7H2,1-3H3/b10-6+,11-8+

> <INCHI_KEY>
DHJVLXVXNFUSMU-NSJFVGFPSA-N

> <FORMULA>
C11H17N

> <MOLECULAR_WEIGHT>
163.264

> <EXACT_MASS>
163.136099551

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.24527828402894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6E)-3,7-dimethylnona-2,6-dienenitrile

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.491842032333333

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
54.62980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E)-3,7-dimethylnona-2,6-dienenitrile

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,6-Nonadienenitrile, 3,7-dimethyl-

> <CAS>
61792-11-8

> <SYNONYMS>
3,7-dimethylnona-2,6-dienenitrile

$$$$