Mrv1652303202019022D          

  9  8  0  0  0  0            999 V2000
   -4.9143   -0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998    0.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853   -0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   -0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  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
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003344

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3

> <INCHI_KEY>
ZPVFWPFBNIEHGJ-UHFFFAOYSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.212

> <EXACT_MASS>
128.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.370188408837357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octan-2-one

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.5850903153333333

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64344777604231

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866249840619

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
39.225699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-octanone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003344

> <GENERIC_NAME>
2-Octanone

$$$$