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
    6.1182    0.0284   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195    0.2473   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254   -0.9454   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -0.8285   -0.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.7133    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933   -0.7072    1.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -0.5929    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348   -0.4835    1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731   -0.3677    1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977   -0.2629    2.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -0.3677    0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -0.2498    0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6060   -0.2561   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1041   -0.1197   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389    0.8687   -1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    1.4786   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6127    1.0253   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4854   -0.6479    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4143   -0.3810   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833    0.3443    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -0.9985   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -1.8506   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996   -0.5958   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -0.4805    2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524   -1.1227    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099    0.7127    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4838   -1.2090   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3831   -1.0546    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3016    0.7129    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6978   -0.0430   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932    0.6470   -2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1265    1.0663   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    1.8202   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    2.3429   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    1.6484   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256    1.3351   -1.3561 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