Mrv1652303202019012D          

  8  7  0  0  0  0            999 V2000
   -1.6205    2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008060

> <DATABASE_NAME>
foodb

> <SMILES>
CCCC\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+

> <INCHI_KEY>
NDFKTBCGKNOHPJ-AATRIKPKSA-N

> <FORMULA>
C7H12O

> <MOLECULAR_WEIGHT>
112.1696

> <EXACT_MASS>
112.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.585285157409732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-hept-2-enal

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.09467203

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203719992137635

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
35.842499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-heptenal, (2E)-

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008060

> <GENERIC_NAME>
(E)-2-Heptenal

$$$$