Monomers

Diisobutyl fumarate

Identifiers

IUPAC name
bis(2-methylpropyl) (E)-but-2-enedioate
InchI
InChI=1S/C12H20O4/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4/h5-6,9-10H,7-8H2,1-4H3/b6-5+
InchI Key
RSRICHZMFPHXLE-AATRIKPKSA-N
SMILES
CC(COC(=O)/C=C/C(=O)OCC(C)C)C
Canonical SMILES
CC(C)COC(=O)C=CC(=O)OCC(C)C
Isomeric SMILES
CC(C)COC(=O)/C=C/C(=O)OCC(C)C
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C12H20O4
Heavy Atom Count
16
Molecular Weight
228.288
Exact Molecular Weight
228.1362
Valence Electrons
92
Radical Electrons
0
tPSA
52.6
MolLogP
1.941
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

 36 35  0  0  0  0  0  0  0  0999 V2000
   -4.7095   -0.6255   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5979    0.7415   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607    0.8097    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545    0.4634    0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113   -0.7028    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -1.7554    0.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -0.7118    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523   -1.8260    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051   -1.8368    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958   -2.9303   -0.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -0.6617    0.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420   -0.7873    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6619    0.5043    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632    0.1894    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107    1.5092   -0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9971    1.3071   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6118   -0.6866   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9699   -1.3507   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -0.8508   -1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1555    1.4112   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756    1.8755    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574    0.2329    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    0.2026    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -2.7360   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220   -1.3080   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089   -1.4549    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690    0.9608    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747    1.0631    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3770   -0.1652   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3423   -0.6820    1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824    1.2528   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569    1.6796   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    2.4887   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8373    2.3195   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5159    1.3977   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5489    0.6628    0.1764 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
  2 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  7 23  1  0
  8 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
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers