Mrv0541 05061306332D          

 16 16  0  0  0  0            999 V2000
   -0.8633    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076    6.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746    6.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871    6.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814    7.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677    6.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351    7.3785    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
  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
 13  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007786

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCC1OCC(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-14-15-12-13(2)16-14/h13-14H,3-12H2,1-2H3

> <INCHI_KEY>
ZOJCTKZSRSUPTO-UHFFFAOYSA-N

> <FORMULA>
C14H28O2

> <MOLECULAR_WEIGHT>
228.3709

> <EXACT_MASS>
228.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.901723612213335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-decyl-4-methyl-1,3-dioxolane

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.855680282

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.042878951001777

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
67.43440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-decyl-4-methyl-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

> <NAME>
UNDECANAL PROPYLENEGLYCOL ACETAL

> <CAS>
74094-62-5

$$$$