Mrv1652304272018562D          

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01587

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)

> <INCHI_KEY>
WLAMNBDJUVNPJU-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
10.98492198543893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbutanoic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.464745076

> <ALOGPS_LOGS>
-0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.969194504225091

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
26.446099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-2-methylbutyrate

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01587

> <GENERIC_NAME>
2-Methylbutyric acid

> <SYNONYMS>
(+/-)-2-methylbutyrate; (+/-)-2-methylbutyric acid; 2-Ethylpropionate; 2-Ethylpropionic acid; 2-Methybutyrate; 2-Methybutyric acid; 2-Methyl butyrate; 2-Methyl butyric acid; 2-Methylbutanoate; 2-Methylbutanoic acid; 2-Methylbutyrate; 2-Methylbutyrate, (+-)-isomer; 2-Methylbutyrate, sodium salt; 2-Methylbutyric acid; a-Methyl butyrate; a-Methyl butyric acid; a-Methylbutyrate; a-Methylbutyric acid; alpha-Methyl butyrate; alpha-Methylbutyrate; alpha-Methylbutyric acid; Butane-2-carboxylate; Butane-2-carboxylic acid; D-2-Methyl butyrate; D-2-Methyl butyric acid; DL-2-Methy butyrate; DL-2-Methy butyric acid; DL-2-Methylbutyrate; DL-2-Methylbutyric acid; Ethylmethylacetate; Ethylmethylacetic acid; Methylethylacetate; Methylethylacetic acid; RS-2-Methylbutyrate; α-methyl butyrate; α-methyl butyric acid; α-methylbutyrate; α-methylbutyric acid

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