Mrv0541 05061308562D          

 17 18  0  0  0  0            999 V2000
    2.7512    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9910    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    3.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561    0.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015043

> <DATABASE_NAME>
foodb

> <SMILES>
O=C(OCC1CCCO1)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O3/c15-14(17-11-13-7-4-10-16-13)9-8-12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2/b9-8+

> <INCHI_KEY>
QCMSQCLNALBZOD-CMDGGOBGSA-N

> <FORMULA>
C14H16O3

> <MOLECULAR_WEIGHT>
232.275

> <EXACT_MASS>
232.109944378

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.78070278664615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
oxolan-2-ylmethyl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.9339026776666657

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.159780700877198

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
66.08370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxolan-2-ylmethyl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015043

> <GENERIC_NAME>
Tetrahydrofurfuryl cinnamate

$$$$