Mrv1572004221603392D          

 18 17  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
   -2.3645    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
    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
    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
    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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009140

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7-

> <INCHI_KEY>
JBSLOWBPDRZSMB-FPLPWBNLSA-N

> <FORMULA>
C12H20O4

> <MOLECULAR_WEIGHT>
228.288

> <EXACT_MASS>
228.136159124

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.11896132985865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dibutyl (2Z)-but-2-enedioate

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.365338476666667

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.534332133158002

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
61.89240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibutyl maleate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dibutyl maleate

> <CAS>
105-76-0

$$$$