Mrv0541 05061305082D          

  9  8  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024327

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H20/c1-6-8(4)9(5)7(2)3/h7-9H,6H2,1-5H3

> <INCHI_KEY>
RUTNOQHQISEBGT-UHFFFAOYSA-N

> <FORMULA>
C9H20

> <MOLECULAR_WEIGHT>
128.2551

> <EXACT_MASS>
128.15650064

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.6305046248711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4-trimethylhexane

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
3.9921951816666663

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
43.054

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4-trimethylhexane

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,3,4-Trimethylhexane

> <CAS>
921-47-1

$$$$