Mrv1572004251605462D          

 22 21  0  0  0  0            999 V2000
    4.0658   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.2836    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
   -1.6500    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -2.2836    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    0.1914    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
    2.6368   -1.0461    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
    3.3513   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.4586    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   -0.2211    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
    0.4934    0.1914    0.0000 O   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
    1.2079   -1.0461    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
    2.6368   -0.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009132

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(/[H])C(=O)OC(C)CC(C)C)C(=O)OC(C)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O4/c1-11(2)9-13(5)19-15(17)7-8-16(18)20-14(6)10-12(3)4/h7-8,11-14H,9-10H2,1-6H3/b8-7-

> <INCHI_KEY>
NZQQFMVULBBDSP-FPLPWBNLSA-N

> <FORMULA>
C16H28O4

> <MOLECULAR_WEIGHT>
284.396

> <EXACT_MASS>
284.198759382

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
32.136867921934844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-bis(4-methylpentan-2-yl) (2Z)-but-2-enedioate

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
4.772526718666667

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.541434859266983

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
79.82719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-bis(4-methylpentan-2-yl) (2Z)-but-2-enedioate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Butenedioic acid (2Z)-, bis(1,3-dimethylbutyl) ester

> <CAS>
105-52-2

$$$$