Mrv1652302102020362D          

  9  8  0  0  0  0            999 V2000
   -2.1438    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.8245    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
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003255

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCC(CC)CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3

> <INCHI_KEY>
YIWUKEYIRIRTPP-UHFFFAOYSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.2279

> <EXACT_MASS>
130.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.017334010524003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylhexan-1-ol

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.5040007673333333

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.69826271902969

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6185798866964136

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.409499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylhexanol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003255

> <GENERIC_NAME>
2-Ethyl-1-hexanol

$$$$