Mrv1652303102016502D          

 11 10  0  0  0  0            999 V2000
    7.1467  -14.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717  -14.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3842  -15.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2092  -15.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6217  -16.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4467  -16.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8592  -16.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6842  -16.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967  -17.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967  -16.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4467  -17.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096039

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3/c1-2-3-4-5-6-7(9)8(10)11/h2-6H2,1H3,(H,10,11)

> <INCHI_KEY>
GPPUPQFYDYLTIY-UHFFFAOYSA-N

> <FORMULA>
C8H14O3

> <MOLECULAR_WEIGHT>
158.195

> <EXACT_MASS>
158.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.350067805060064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxooctanoic acid

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.5446844603333334

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7389876825890194

> <JCHEM_PKA_STRONGEST_BASIC>
-9.656703205204686

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
41.0206

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-keto-n-caprylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096039

> <GENERIC_NAME>
Alpha-Ketooctanoic acid

$$$$