Mrv1652309272007312D          

  6  5  0  0  0  0            999 V2000
    0.1212   -0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955    0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8344    0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990    0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511   -0.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00499

> <DATABASE_NAME>
YMDB

> <SMILES>
CC(C)CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3

> <INCHI_KEY>
YGHRJJRRZDOVPD-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.1323

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.12084477416142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutanal

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.0501616416666666

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.56011290069315

> <JCHEM_PKA_STRONGEST_BASIC>
-6.950085545908737

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
25.494799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isovaleraldehyde

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB00499

> <GENERIC_NAME>
3-methylbutanal

> <SYNONYMS>
&beta;-Methylbutanal; 1-Butanal, 3-methyl-; 2-Methylbutanal-4; 3-methyl-1-Butanal; 3-methyl-Butanal; 3-methyl-Butyraldehyde; 3-Methylbutan-1-al; 3-Methylbutanal; 3-Methylbutyraldehyde; b-Methylbutanal; beta-methylbutanal; Butanal, 3-methyl-; Butyraldehyde, 3-methyl-; Isoamyl aldehyde; Isoamylaldehyde; Isopentaldehyde; Isopentanal; Isovaleral; Isovaleraldehyde; Isovaleric aldehyde; Isovalerylaldehyde; Methyl butanal

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