Mrv0541 02241208512D          

 14 14  0  0  0  0            999 V2000
    2.2276    0.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075    1.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -1.4850    0.0000 C   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  6  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  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008344

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCC1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3

> <INCHI_KEY>
WGPCZPLRVAWXPW-UHFFFAOYSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.641980044224074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-octyloxolan-2-one

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
3.756060715333333

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042552424468885

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.856899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-octyloxolan-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008344

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

$$$$