Mrv1572004251605372D          

 18 17  0  0  0  0            999 V2000
    0.8250    1.4289    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
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  4  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 17  3  1  0  0  0  0
 17  5  1  0  0  0  0
 18  4  1  0  0  0  0
 18  6  1  0  0  0  0
M  CHG  2  14  -1  16  -1
M  END
> <DATABASE_ID>
CHEM009035

> <DATABASE_NAME>
chemdb

> <SMILES>
COCC(C)C(C([O-])=O)=C(C(C)COC)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O6/c1-7(5-17-3)9(11(13)14)10(12(15)16)8(2)6-18-4/h7-8H,5-6H2,1-4H3,(H,13,14)(H,15,16)/p-2

> <INCHI_KEY>
FJXFQDNIAWNBJP-UHFFFAOYSA-L

> <FORMULA>
C12H18O6

> <MOLECULAR_WEIGHT>
258.271

> <EXACT_MASS>
258.111435459

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.243722654608092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(1-methoxypropan-2-yl)but-2-enedioate

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.7821654040000008

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.822942757706106

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.079766335957477

> <JCHEM_PKA_STRONGEST_BASIC>
-3.803963924878387

> <JCHEM_POLAR_SURFACE_AREA>
98.72

> <JCHEM_REFRACTIVITY>
86.50040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(1-methoxypropan-2-yl)but-2-enedioate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Butenedioic acid (2Z)-, 1,4-bis(2-methoxy-1-methylethyl) ester

> <CAS>
102054-10-4

$$$$