Mrv0541 05061305092D          

 13 12  0  0  0  0            999 V2000
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024339

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCCCCCC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H28/c1-12(2)10-8-6-7-9-11-13(3,4)5/h12H,6-11H2,1-5H3

> <INCHI_KEY>
OFKVGIOPPPBWSB-UHFFFAOYSA-N

> <FORMULA>
C13H28

> <MOLECULAR_WEIGHT>
184.3614

> <EXACT_MASS>
184.219100896

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.107069905725616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,9-trimethyldecane

> <ALOGPS_LOGP>
7.10

> <JCHEM_LOGP>
5.783497865333333

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
61.384499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,9-trimethyldecane

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,2,9-Trimethyldecane

> <CAS>
62238-00-0

$$$$