Mrv1572004221603502D          

  9  8  0  0  0  0            999 V2000
   -2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    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
   -1.2375    0.7145    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
    0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011596

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCOC(O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C7H16O2/c1-3-5-6-9-7(8)4-2/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
IDQBJILTOGBZCR-UHFFFAOYSA-N

> <FORMULA>
C7H16O2

> <MOLECULAR_WEIGHT>
132.203

> <EXACT_MASS>
132.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.081058967545875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-butoxypropan-1-ol

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.7348533916666662

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.485941404601405

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8984492296273467

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
37.299

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-butoxypropan-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Propylene glycol monobutyl ether

> <CAS>
29387-86-8

> <SYNONYMS>
1-butoxypropan-1-ol; 1-Propanol, butoxy-

$$$$