Mrv0541 02241215582D          

 16 16  0  0  0  0            999 V2000
   -2.4998   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741   -0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0741    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    2.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016870

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)\C=C\CCCC1=CC(C)=C(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H26/c1-13(2)8-6-5-7-9-16-11-10-14(3)15(4)12-16/h6,8,12-13H,5,7,9-11H2,1-4H3/b8-6+

> <INCHI_KEY>
XYIGWLWHEYDGNU-SOFGYWHQSA-N

> <FORMULA>
C16H26

> <MOLECULAR_WEIGHT>
218.3776

> <EXACT_MASS>
218.203450832

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.947355469629958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dimethyl-4-[(4E)-6-methylhept-4-en-1-yl]cyclohexa-1,3-diene

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
5.2661619213333335

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.95639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dimethyl-4-[(4E)-6-methylhept-4-en-1-yl]cyclohexa-1,3-diene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016870

> <GENERIC_NAME>
1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene

$$$$