Mrv1652306031609222D          

 11 10  0  0  0  0            999 V2000
   -3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    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
   -1.9520   -1.1270    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
    0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  3  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012570

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N/c1-9(2)5-4-6-10(3)7-8-11/h5,10H,4,6-7H2,1-3H3

> <INCHI_KEY>
MTDAKBBUYMYKAR-UHFFFAOYSA-N

> <FORMULA>
C10H17N

> <MOLECULAR_WEIGHT>
151.253

> <EXACT_MASS>
151.136099551

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.02978445635218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7-dimethyloct-6-enenitrile

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.926441035666666

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
49.20210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-octenenitrile, 3,7-dimethyl-

> <JCHEM_VEBER_RULE>
1

> <NAME>
6-Octenenitrile, 3,7-dimethyl-

> <CAS>
51566-62-2

> <SYNONYMS>
3,7-dimethyloct-6-enenitrile

$$$$