Mrv0541 05061309422D          

 14 13  0  0  0  0            999 V2000
   -0.1496   -4.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786   -6.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823   -4.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -4.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -5.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117   -5.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044   -5.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   -6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915   -5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859   -6.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  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
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016329

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCC(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O2/c1-4-5-6-7-8-9-10-11-12(13-2)14-3/h12H,4-11H2,1-3H3

> <INCHI_KEY>
NCRNCSZWOOYBQF-UHFFFAOYSA-N

> <FORMULA>
C12H26O2

> <MOLECULAR_WEIGHT>
202.3336

> <EXACT_MASS>
202.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.235766663276735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-dimethoxydecane

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
4.166061535666667

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.993946512514199

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
60.3836

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decane, 1,1-dimethoxy-

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB016329

> <GENERIC_NAME>
1,1-Dimethoxydecane

$$$$