Mrv0541 02241215112D          

 13 13  0  0  0  0            999 V2000
    1.0043   -0.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -1.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236   -0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -1.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    1.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  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>
FDB015046

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCC1(C)CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h3-9H2,1-2H3

> <INCHI_KEY>
ALWUKGXLBSQSMA-UHFFFAOYSA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.2753

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.223493101375283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hexyl-5-methyloxolan-2-one

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.1475000536666657

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.050847039072197

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
52.293099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hexyl-5-methyloxolan-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015046

> <GENERIC_NAME>
(±)-5-Hexyldihydro-5-methyl-2(3H)-furanone

$$$$