Mrv1652303202019002D          

  9  8  0  0  0  0            999 V2000
    3.3000    1.4289    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
    2.0625    0.7145    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
    0.8250    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
   -0.4125   -0.7145    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029673

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3

> <INCHI_KEY>
LWRKMRFJEUFXIB-UHFFFAOYSA-N

> <FORMULA>
C8H12O

> <MOLECULAR_WEIGHT>
124.183

> <EXACT_MASS>
124.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.232265132746576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octa-3,5-dien-2-one

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.220992148333333

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.729400336890638

> <JCHEM_PKA_STRONGEST_BASIC>
-4.498711819515342

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.4356

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octa-3,5-dien-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB029673

> <GENERIC_NAME>
3,5-octadien-2-one

$$$$