12296
  Mrv1652305271900172D          

  7  6  0  0  0  0            999 V2000
    5.2224    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01348

> <DATABASE_NAME>
YMDB

> <SMILES>
CC(C)CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3

> <INCHI_KEY>
PCWGTDULNUVNBN-UHFFFAOYSA-N

> <FORMULA>
C6H14O

> <MOLECULAR_WEIGHT>
102.1748

> <EXACT_MASS>
102.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.05218539706355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylpentan-1-ol

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.536909707333333

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.785723892595357

> <JCHEM_PKA_STRONGEST_BASIC>
-2.017724369378791

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
31.284499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-1-pentanol

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01348

> <GENERIC_NAME>
4-Methyl-1-pentanol

> <SYNONYMS>
1-Pentanol, 4-methyl-; 2-Methyl-5-pentanol; 4-Methylpentan-1-ol; 4-methylpentanol; iso-Hexanol; Isohexanol; Isohexyl alcohol; Pentanol, 4-methyl-

$$$$