Mrv1652309042000372D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00482

> <DATABASE_NAME>
YMDB

> <SMILES>
CC(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3

> <INCHI_KEY>
AMIMRNSIRUDHCM-UHFFFAOYSA-N

> <FORMULA>
C4H8O

> <MOLECULAR_WEIGHT>
72.1057

> <EXACT_MASS>
72.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.241472886046427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropanal

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.8615601586666667

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.84796973452829

> <JCHEM_PKA_STRONGEST_BASIC>
-7.008050141091526

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
20.919700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutyraldehyde

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB00482

> <GENERIC_NAME>
isobutyraldehyde

> <SYNONYMS>
&alpha;-Methylpropionaldehyde; 2-Methyl-1-propanal; 2-Methylpropanal; 2-Methylpropanal oxime; 2-Methylpropionaldehyde; alpha-Methylpropionaldehyde; iso-C3H7CHO; Isobutaldehyde; Isobutanal; Isobutanal oxime; Isobutylaldehyde; Isobutyraldehyd; Isobutyraldehyde oxime; Isobutyric aldehyde; Isobutyryl aldehyde; Isopropylaldehyde; Isopropylformaldehyde; Methyl propanal; Propanal, 2-methyl-; Propionaldehyde, 2-methyl-; so-Butyl aldehyde; Valine aldehyde

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