Mrv1572004221603482D          

 16 16  0  0  0  0            999 V2000
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  7  9  1  6  0  0  0
  8 10  1  1  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
  7 15  1  1  0  0  0
  8 16  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM011895

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CC[C@@]([H])(CC1)C(=O)OC)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3/t7-,8-

> <INCHI_KEY>
LNGAGQAGYITKCW-ZKCHVHJHSA-N

> <FORMULA>
C10H16O4

> <MOLECULAR_WEIGHT>
200.234

> <EXACT_MASS>
200.104858995

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.50929688497145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dimethyl (1r,4r)-cyclohexane-1,4-dicarboxylate

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
1.404689128666667

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.761849760692532

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
49.62400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dimethyl (1r,4r)-cyclohexane-1,4-dicarboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,4-Cyclohexanedicarboxylic acid, dimethyl ester, trans-

> <CAS>
3399-22-2

> <SYNONYMS>
Dimethyl trans-cyclohexane-1,4-dicarboxylate

$$$$