Mrv1652309042000342D          

  6  5  0  0  0  0            999 V2000
   -2.6560    1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705    1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415    1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271    1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126    1.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB008134

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3

> <INCHI_KEY>
SEPQTYODOKLVSB-UHFFFAOYSA-N

> <FORMULA>
C5H8O

> <MOLECULAR_WEIGHT>
84.1164

> <EXACT_MASS>
84.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.509065212790638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbut-2-enal

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
1.0043273066666667

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9135992021592005

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
26.3215

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prenal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008134

> <GENERIC_NAME>
3-Methyl-2-butenal

$$$$