Mrv0541 05061309592D          

 16 16  0  0  0  0            999 V2000
    7.5083    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939    1.9520    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
   -0.2276    1.4045    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
    0.3244    0.7914    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
    6.0794    0.7145    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
    5.3649    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939    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
    3.9360    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.9520    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
    4.6505    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016866

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CCOC(=O)CCCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O3/c1-11(2)8-10-16-13(14)7-3-5-12-6-4-9-15-12/h4,6,9,11H,3,5,7-8,10H2,1-2H3

> <INCHI_KEY>
RDRMEIURGDBOHW-UHFFFAOYSA-N

> <FORMULA>
C13H20O3

> <MOLECULAR_WEIGHT>
224.2961

> <EXACT_MASS>
224.141244506

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.10598968740199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbutyl 4-(furan-2-yl)butanoate

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.161282786333332

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1963185420683726

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
62.30380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl 4-(furan-2-yl)butanoate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016866

> <GENERIC_NAME>
3-Methylbutyl 2-furanbutanoate

$$$$