Mrv0541 05061309422D          

 13 13  0  0  0  0            999 V2000
    3.8551   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2681   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956   -0.9395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016328

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCC1OC(=O)CC1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O2/c1-3-4-5-6-7-10-9(2)8-11(12)13-10/h9-10H,3-8H2,1-2H3

> <INCHI_KEY>
XNRLAEXLQFIKEY-UHFFFAOYSA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.2753

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.27407667668846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hexyl-4-methyloxolan-2-one

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.2318962116666667

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.046106567948471

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
52.1265

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-3-methyl-4-decanolide

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016328

> <GENERIC_NAME>
5-Hexyldihydro-4-methyl-2(3H)-furanone

$$$$