Mrv0541 05061306012D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    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
    3.1895    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
    3.9039    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
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026560

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC(C)CC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O/c1-4-5-7(2)6-8(3)9/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
GUHWHNUGIGOSCN-UHFFFAOYSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.2279

> <EXACT_MASS>
130.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.796118069960855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylheptan-2-ol

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.3980533969999995

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.932949345949684

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5159279560816081

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.3043

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-heptanol, 4-methyl-

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-Methyl-2-heptanol

> <CAS>
56298-90-9

$$$$