Mrv0541 05061306242D          

 13 13  0  0  0  0            999 V2000
    1.4991    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165    4.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4070    1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    2.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865    2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB009181

> <DATABASE_NAME>
foodb

> <SMILES>
CCOC(=O)CC1(C)OCC(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O4/c1-4-11-8(10)5-9(3)12-6-7(2)13-9/h7H,4-6H2,1-3H3

> <INCHI_KEY>
GSIXJEIRJVOUFB-UHFFFAOYSA-N

> <FORMULA>
C9H16O4

> <MOLECULAR_WEIGHT>
188.2209

> <EXACT_MASS>
188.104859

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.715451058989682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
1.1142628593333337

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.062863257677821

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
46.56690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB009181

> <GENERIC_NAME>
cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate

$$$$