Mrv0541 02241220172D          

 13 13  0  0  0  0            999 V2000
   -0.6374   -0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372   -1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374   -1.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877   -0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    1.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379    1.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    1.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    1.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB010075

> <DATABASE_NAME>
foodb

> <SMILES>
COC(OC)C(C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O2/c1-9(11(12-2)13-3)10-7-5-4-6-8-10/h4-9,11H,1-3H3

> <INCHI_KEY>
UFOUDYPOSJJEDJ-UHFFFAOYSA-N

> <FORMULA>
C11H16O2

> <MOLECULAR_WEIGHT>
180.2435

> <EXACT_MASS>
180.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.544044802173048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1,1-dimethoxypropan-2-yl)benzene

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.667208412666666

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9983079157286503

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
52.688

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1,1-dimethoxypropan-2-yl)benzene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB010075

> <GENERIC_NAME>
2-Phenylpropionaldehyde dimethyl acetal

$$$$