Mrv1652303192001423D          

  8  7  0  0  0  0            999 V2000
    3.2729    0.2514    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147    1.0393   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726   -1.2848   -1.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    0.9487    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -0.2553    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    0.1558    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -0.1906   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -0.9788   -0.2110 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000531

> <DATABASE_NAME>
CDB

> <SMILES>
CCCC[C@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3/t8-/m1/s1

> <INCHI_KEY>
LAIUFBWHERIJIH-MRVPVSSYSA-N

> <FORMULA>
C8H18

> <MOLECULAR_WEIGHT>
114.232

> <EXACT_MASS>
114.14085058

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.06741375657294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-methylheptane

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
3.8627256539999997

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
38.5578

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-methylheptane

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000531

> <GENERIC_NAME>
3-Methylheptane

$$$$