Mrv0541 02231219032D          

  7  6  0  0  0  0            999 V2000
   -0.2050   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.0608    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  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022551

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
JGEGJYXHCFUMJF-UHFFFAOYSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.14160725119777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylpentanal

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.4947303066666664

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.447978947833938

> <JCHEM_PKA_STRONGEST_BASIC>
-6.94452396022681

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.095799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isocaproaldehyde

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB022551

> <GENERIC_NAME>
4-Methylpentanal

$$$$