Mrv1652305261923542D          

  9  8  0  0  0  0            999 V2000
   19.6857   -4.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9711   -2.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2568   -4.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8280   -4.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1134   -3.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5423   -3.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3990   -4.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9711   -3.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2568   -4.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022718

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)

> <INCHI_KEY>
XNIHZNNZJHYHLC-UHFFFAOYSA-N

> <FORMULA>
C6H10O3

> <MOLECULAR_WEIGHT>
130.1418

> <EXACT_MASS>
130.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.188514079718631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxohexanoic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.6555471303333333

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.528763234882678

> <JCHEM_PKA_STRONGEST_BASIC>
-9.656705905216171

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
31.818599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022718

> <GENERIC_NAME>
2-Ketohexanoic acid

$$$$