Mrv1652303202019012D          

  9  8  0  0  0  0            999 V2000
    0.0000   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -0.1825    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
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB003339

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3

> <INCHI_KEY>
NUJGJRNETVAIRJ-UHFFFAOYSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.212

> <EXACT_MASS>
128.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.4514327113307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octanal

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.5414172053333326

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.785516056058132

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531319

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
39.3502

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octanal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003339

> <GENERIC_NAME>
Octanal

$$$$