Mrv0541 02241208512D          

  9  9  0  0  0  0            999 V2000
    1.9804    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    0.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804    0.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  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  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000730

> <DATABASE_NAME>
foodb

> <SMILES>
CCC1CCC(CC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-3-7-5-6-8(4-2)9-7/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
YKWLEIXVUHRKEF-UHFFFAOYSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.212

> <EXACT_MASS>
128.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.098245500071588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-diethyloxolane

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.408541741

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.166146394732086

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
38.439099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furan, 2,5-diethyltetrahydro-

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000730

> <GENERIC_NAME>
(-)-trans-2,5-Diethyltetrahydrofuran

$$$$