Mrv1652306031609092D          

  8  7  0  0  0  0            999 V2000
    0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015782

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCO)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O2/c1-6(2-4-7)3-5-8/h6-8H,2-5H2,1H3

> <INCHI_KEY>
SXFJDZNJHVPHPH-UHFFFAOYSA-N

> <FORMULA>
C6H14O2

> <MOLECULAR_WEIGHT>
118.176

> <EXACT_MASS>
118.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
13.93417421144414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylpentane-1,5-diol

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.10023109066666669

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.109748440436146

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.109748440436146

> <JCHEM_PKA_STRONGEST_BASIC>
-1.574966036489248

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
33.2132

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-pentanediol, 3-methyl-

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,5-Pentanediol, 3-methyl-

> <CAS>
4457-71-0

> <SYNONYMS>
3-methylpentane-1,5-diol

$$$$