Mrv0541 02241214572D          

 10  9  0  0  0  0            999 V2000
   -0.0007   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005704

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+

> <INCHI_KEY>
OZZYKXXGCOLLLO-TWTPFVCWSA-N

> <FORMULA>
C8H12O2

> <MOLECULAR_WEIGHT>
140.1797

> <EXACT_MASS>
140.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.824900756316012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2E,4E)-hexa-2,4-dienoate

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.1828333046666666

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.805472430652509

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.8012

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E,4E)-hexa-2,4-dienoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
ETHYL SORBATE

> <CAS>
2396-84-1

$$$$