Mrv0541 02241218172D          

 10 10  0  0  0  0            999 V2000
   -0.3514    0.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639   -1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006   -0.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165   -0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011   -0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142   -0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014100

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3

> <INCHI_KEY>
IPBFYZQJXZJBFQ-UHFFFAOYSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.247355097445087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-butyloxolan-2-one

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.9777860553333335

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0425524221035785

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
38.4529

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-butyloxolan-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014100

> <GENERIC_NAME>
4-Butyl-gamma-butyrolactone

$$$$