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
    4.4093   -1.8248   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204   -0.4527    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369    0.1371    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    0.2466    0.7444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894    0.7548    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    1.1375    2.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067    0.8702    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    0.5013   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6308    0.6278   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745    0.2521   -1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    1.1269    0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9486    1.3346    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961    0.2190    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027   -0.6453   -1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -0.6369    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -0.0634   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7883    0.4855   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529   -2.4506    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255   -2.3395   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681   -1.8454   -1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   -0.4827    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514   -0.4858    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    1.1463    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    1.2813    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992    2.0713   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2550    1.9714    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239    0.6855   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804   -0.0364   -2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563   -1.4505   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6690   -1.2241   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410   -1.6262    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -0.7102    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8402   -0.2282    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442   -0.2644   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    0.7418   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -0.9974   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7314    0.3818   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414    0.2591   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    1.5326   -0.7797 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