Mrv0541 02241223222D          

  8  7  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01685

> <DATABASE_NAME>
YMDB

> <SMILES>
CCOC(=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-4-8-6(7)5(2)3/h2,4H2,1,3H3

> <INCHI_KEY>
SUPCQIBBMFXVTL-UHFFFAOYSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.1424

> <EXACT_MASS>
114.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.47925316966391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.664533126

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.831807338537383

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
31.166200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl methacrylate

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01685

> <GENERIC_NAME>
Ethyl lactate

> <SYNONYMS>
2-hydroxypropanoic acid, ion(1-); 2-hydroxypropionate; Actylol; Acytol; Ethyl 2-hydroxypropanoate; Ethyl 2-hydroxypropionate; Ethyl alpha-hydroxypropionate; Ethyl ester of lactic acid; Ethyl L-lactate; Ethylester kyseliny mlecne; Eusolvan; Lactate d'ethyle; Lactic acid, ethyl ester; MeCH(OH)CO2 anion; Propanoic acid, 2-hydroxy-, ethyl ester; Solactol

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