Monomers

Di-tert-butyl fumarate

Identifiers

IUPAC name
ditert-butyl (E)-but-2-enedioate
InchI
InChI=1S/C12H20O4/c1-11(2,3)15-9(13)7-8-10(14)16-12(4,5)6/h7-8H,1-6H3/b8-7+
InchI Key
MSVGHYYKWDQHFV-BQYQJAHWSA-N
SMILES
O=C(OC(C)(C)C)/C=C/C(=O)OC(C)(C)C
Canonical SMILES
CC(C)(C)OC(=O)C=CC(=O)OC(C)(C)C
Isomeric SMILES
CC(C)(C)OC(=O)/C=C/C(=O)OC(C)(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
2.226
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
    2.7406    0.4317    2.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    0.2237    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281   -0.1403    0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197   -0.2768   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -0.6806   -1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152    1.0396    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -1.3714    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    0.3607    1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254    0.1485    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639    0.2823    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413    0.6076    1.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773    0.0487   -0.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786    0.1444   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715   -0.1988   -1.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -0.8316    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836    1.5146   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683   -1.0204   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -1.5884   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906    0.1192   -2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9100    1.0555    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    1.8471   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378    1.1470   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531   -1.6791    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681   -0.9758    1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628   -2.2370    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100    0.6462    2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160   -0.1410   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342    0.7182   -2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895   -0.7122   -2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3885   -0.8053   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122   -0.4694    1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757   -1.8488    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142   -0.8792    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    1.7718    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017    2.2848   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5923    1.4646   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  2  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 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