Mrv0541 05061309592D          

 14 14  0  0  0  0            999 V2000
    6.0794    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    1.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016864

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)COC(=O)CCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O3/c1-9(2)8-14-11(12)6-5-10-4-3-7-13-10/h3-4,7,9H,5-6,8H2,1-2H3

> <INCHI_KEY>
SVDPTFHRRNUNRS-UHFFFAOYSA-N

> <FORMULA>
C11H16O3

> <MOLECULAR_WEIGHT>
196.2429

> <EXACT_MASS>
196.109944378

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.042841399199098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methylpropyl 3-(furan-2-yl)propanoate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.350099186333333

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2007532659608677

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
53.024800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl 3-(furan-2-yl)propanoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016864

> <GENERIC_NAME>
Isobutyl 2-furanpropionate

$$$$