Mrv0541 05061306132D          

 18 17  0  0  0  0            999 V2000
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    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
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 13  1  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17 15  2  0  0  0  0
 18  3  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026723

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O3/c1-13(7-4-5-12-16)8-6-9-14(2)10-11-15(17)18-3/h4-12H,1-3H3/b5-4+,8-6+,11-10+,13-7+,14-9+

> <INCHI_KEY>
MDXPQYRVTKKYEX-BWKOTIHCSA-N

> <FORMULA>
C15H18O3

> <MOLECULAR_WEIGHT>
246.3016

> <EXACT_MASS>
246.125594442

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.71012927718319

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
2.775282042333332

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.257437944471903

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
78.28909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl (2E,4Z,6E,8E,10E)-4,8-dimethyl-12-oxo-2,4,6,8,10-dodecapentaenoate

> <CAS>
201996-40-9

$$$$