Monomers

Butanedioic acid, methyl, diisobutyl ester

Identifiers

IUPAC name
bis(2-methylpropyl) (E)-2-methylbut-2-enedioate
InchI
InChI=1S/C13H22O4/c1-9(2)7-16-12(14)6-11(5)13(15)17-8-10(3)4/h6,9-10H,7-8H2,1-5H3/b11-6+
InchI Key
GSWRSQKYPYOMBE-IZZDOVSWSA-N
SMILES
CC(COC(=O)/C=C(/C(=O)OCC(C)C)\C)C
Canonical SMILES
CC(C)COC(=O)C=C(C)C(=O)OCC(C)C
Isomeric SMILES
CC(C)COC(=O)/C=C(\C)/C(=O)OCC(C)C
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C13H22O4
Heavy Atom Count
17
Molecular Weight
242.315
Exact Molecular Weight
242.1518
Valence Electrons
98
Radical Electrons
0
tPSA
52.6
MolLogP
2.3311
H Bond Acceptors
4
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 39 38  0  0  0  0  0  0  0  0999 V2000
    5.8306   -0.9758   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035   -0.8113   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    0.1448   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    0.3802   -0.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -0.5427   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -1.7385   -0.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371   -0.1374   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    1.1007   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545    1.4457    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    2.6287    0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080    0.4671    0.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674    0.7091    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623   -0.6483    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177   -0.5492    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109   -1.2212   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442    2.1909   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281   -0.2707    1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038    0.0268   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4798   -1.4296    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   -1.5500   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -1.8100   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -0.2494   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652    1.1067   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -0.8979   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945    1.2052    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3885    1.3029   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1787   -1.2610    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7609   -0.7508    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2988    0.4789    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4113   -1.2795    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643   -1.2381   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431   -0.6617   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163   -2.2480   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    2.0477    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069    2.2823   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643    3.1677    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    0.8326    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2596   -0.7801    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -0.4670    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  8 16  1  0
  2 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  7 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers