Mrv0541 05061308452D          

 15 14  0  0  0  0            999 V2000
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    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
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  4  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14  8  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029733

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O/c1-11(2)13(4)10-9-12(3)7-6-8-14(5)15/h7,11H,4,6,8-10H2,1-3,5H3/b12-7+

> <INCHI_KEY>
GVHYGHSXSIDTDI-KPKJPENVSA-N

> <FORMULA>
C14H24O

> <MOLECULAR_WEIGHT>
208.3398

> <EXACT_MASS>
208.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.256238256801126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-6,10-dimethyl-9-methylideneundec-5-en-2-one

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.026628306999999

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.598762051763202

> <JCHEM_PKA_STRONGEST_BASIC>
-7.277827143039534

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
67.30199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-6,10-dimethyl-9-methylideneundec-5-en-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
(E)-6,10-Dimethyl-9-methylene-5-undecen-2-one

> <CAS>
64854-44-0

$$$$