Mrv1652305271900092D          

 11 10  0  0  0  0            999 V2000
   -2.1771    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376    1.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415    1.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -1.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01670

> <DATABASE_NAME>
YMDB

> <SMILES>
CCOC(=O)CC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3

> <INCHI_KEY>
IYXGSMUGOJNHAZ-UHFFFAOYSA-N

> <FORMULA>
C7H12O4

> <MOLECULAR_WEIGHT>
160.1678

> <EXACT_MASS>
160.073558872

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.951087561820216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-diethyl propanedioate

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.6742867529999996

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.359424246273893

> <JCHEM_PKA_STRONGEST_BASIC>
-6.846154885175358

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
38.02320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl malonate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01670

> <GENERIC_NAME>
Diethyl malonate

> <SYNONYMS>
Carbethoxyacetic ester; Dicarbethoxymethane; Diethyl propanedioate; Ethyl malonate; Malonic acid, diethyl ester; Malonic ester; Methanedicarboxylic acid, diethyl ester; Propanedioic acid, diethyl ester

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