Mrv0541 05061306282D          

 13 13  0  0  0  0            999 V2000
    2.4489    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894    3.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    5.0098    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  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006001

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCC1OC(C)C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-4-5-6-7-8-11-12-9(2)10(3)13-11/h9-11H,4-8H2,1-3H3

> <INCHI_KEY>
MTNLKAOONWIMIT-UHFFFAOYSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.2912

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.543386835374776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hexyl-4,5-dimethyl-1,3-dioxolane

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.4939806466666665

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.053944935322075

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
53.449200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hexyl-4,5-dimethyl-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-HEXYL-4,5-DIMETHYL-1,3-DIOXOLANE

> <CAS>
6454-22-4

$$$$