Mrv0541 02241223092D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01329

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3

> <INCHI_KEY>
SOGAXMICEFXMKE-UHFFFAOYSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.575267376088906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.631624186

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.832340814747661

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.2912

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl 2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01329

> <GENERIC_NAME>
Butyl 2-methyl-2-propenoate

> <SYNONYMS>
2-Methyl-2-propenoic acid butyl ester; 2-Methyl-butylacrylaat; 2-Methyl-butylacrylat; 2-Methyl-butylacrylate; 2-Methylacrylic acid, butyl ester; 2-Propenoic acid, 2-methyl-, butyl ester; BMA; Butil metacrilato; Butyl 2-methacrylate; Butyl 2-methylacrylate; Butyl ester of methacrylic acid; Butyl methacrylate; Butyl-2-methyl-2-propenate; Butylester kyseliny methakrylove; Butylmethacrylaat; Methacrylate de butyle; Methacrylic acid n-butyl ester; Methacrylic acid, butyl ester; Methacrylsaeurebutylester; n-Butyl methacrylate

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