Mrv0541 05061306102D          

 14 14  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB008539

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C\C=C(\C=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3/b13-9-

> <INCHI_KEY>
YURDCJXYOLERLO-LCYFTJDESA-N

> <FORMULA>
C13H16O

> <MOLECULAR_WEIGHT>
188.2655

> <EXACT_MASS>
188.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.01333326264551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-5-methyl-2-phenylhex-2-enal

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.605210256666667

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.472556324459785

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
60.242200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-methyl-2-phenylhex-2-enal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008539

> <GENERIC_NAME>
5-Methyl-2-phenyl-2-hexenal

$$$$