Mrv0541 02241218082D          

 13 13  0  0  0  0            999 V2000
    1.0741    0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143   -0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  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
M  END
> <DATABASE_ID>
FDB015726

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCC1CCCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h10H,2-9H2,1H3

> <INCHI_KEY>
YZRXRLLRSPQHDK-UHFFFAOYSA-N

> <FORMULA>
C11H20O2

> <MOLECULAR_WEIGHT>
184.2753

> <EXACT_MASS>
184.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.455537220411703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hexyloxan-2-one

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.311492050333333

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041514923717066

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
52.2559

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hexyloxan-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015726

> <GENERIC_NAME>
6-Hexyltetrahydro-2H-pyran-2-one

$$$$