Mrv1572004191602462D          

  9  8  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009688

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC(O)COCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-2-3-9-5-6(8)4-7/h2,6-8H,1,3-5H2

> <INCHI_KEY>
PAKCOSURAUIXFG-UHFFFAOYSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.159

> <EXACT_MASS>
132.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.097783064731683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(prop-2-en-1-yloxy)propane-1,2-diol

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-0.46463769566666685

> <ALOGPS_LOGS>
0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.565178709025005

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.640811057798548

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9682024527621342

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
34.43

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycerin monoallyl ether

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glyceryl allyl ether

> <CAS>
123-34-2

> <SYNONYMS>
3-(prop-2-en-1-yloxy)propane-1,2-diol; Glycerol 1-allylether

$$$$