Mrv0541 02241217172D          

 16 15  0  0  0  0            999 V2000
   -5.5982   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1693   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -1.6500    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024309

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCC(CCC)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H34/c1-4-7-9-10-12-15-16(13-6-3)14-11-8-5-2/h16H,4-15H2,1-3H3

> <INCHI_KEY>
HMKBVDFFYNUAKM-UHFFFAOYSA-N

> <FORMULA>
C16H34

> <MOLECULAR_WEIGHT>
226.4412

> <EXACT_MASS>
226.266051088

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.35966363522775

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-propyltridecane

> <ALOGPS_LOGP>
8.56

> <JCHEM_LOGP>
7.4192749739999995

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.3658

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-propyltridecane

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Propyltridecane

> <CAS>
55045-10-8

$$$$