Mrv1533007151515362D          

 14 14  0  0  0  0            999 V2000
    1.9031    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486   -0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4007    1.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -0.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009287

> <DATABASE_NAME>
foodb

> <SMILES>
CCCC(=O)OC1=C(C)OC(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O4/c1-4-5-8(11)14-10-7(3)13-6(2)9(10)12/h6H,4-5H2,1-3H3

> <INCHI_KEY>
JOLGAERKCZYHLF-UHFFFAOYSA-N

> <FORMULA>
C10H14O4

> <MOLECULAR_WEIGHT>
198.218

> <EXACT_MASS>
198.089208931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.681112528529816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dimethyl-4-oxo-4,5-dihydrofuran-3-yl butanoate

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.2646935020000005

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.177253773954321

> <JCHEM_PKA_STRONGEST_BASIC>
-4.930372612076241

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
51.672100000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethyl-4-oxo-5H-furan-3-yl butanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB009287

> <GENERIC_NAME>
4,5-Dihydro-2,5-dimethyl-4-oxo-3-furanyl butyrate

$$$$