Mrv0541 02241208152D          

 14 14  0  0  0  0            999 V2000
   -2.4985    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    0.0014    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 14  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
  6  7  1  0  0  0  0
  6 14  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
M  END
> <DATABASE_ID>
FDB016873

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCC1CCCC(=O)O1

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

> <INCHI_KEY>
QRPLZGZHJABGRS-UHFFFAOYSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.5851839887846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-heptyloxan-2-one

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.756060715333333

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041514923717076

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.856899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delta-dodecalactone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016873

> <GENERIC_NAME>
5-Dodecanolide

$$$$