Mrv0541 02241215282D          

 11 11  0  0  0  0            999 V2000
   -1.1955   -1.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -1.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    1.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955    1.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -0.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  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
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008138

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3

> <INCHI_KEY>
OALYTRUKMRCXNH-UHFFFAOYSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.327496484601895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-pentyloxolan-2-one

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.422354720333333

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042552424460948

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
43.0539

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-pentyloxolan-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008138

> <GENERIC_NAME>
(±)-Dihydro-5-pentyl-2(3H)-furanone

$$$$