Mrv1652306031608142D          

 10  9  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012761

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOCC(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O3/c1-4-9-5-6(2)10-7(3)8/h6H,4-5H2,1-3H3

> <INCHI_KEY>
LIPRQQHINVWJCH-UHFFFAOYSA-N

> <FORMULA>
C7H14O3

> <MOLECULAR_WEIGHT>
146.186

> <EXACT_MASS>
146.094294311

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.099731955381845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethoxypropan-2-yl acetate

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.648955812666667

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.138305331631134

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
37.62370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethoxypropan-2-yl acetate

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Ethoxy-1-methylethyl acetate

> <CAS>
54839-24-6

$$$$