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
    1.4596   -1.0900    2.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -0.6774    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568   -0.7658    0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682   -1.2734    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -0.4933    1.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546   -2.7247    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818   -1.2397   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   -0.1321    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -0.0659    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538    0.4823    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    0.5370    1.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559    0.9406   -0.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    1.4473   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491    1.8974   -2.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723    0.2953   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490    2.5377   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    0.5838    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -0.9416    2.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4028   -0.7005    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590   -3.1298    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428   -2.8070    1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -3.3482    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007   -1.2084   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303   -2.1649   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449   -0.3970   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    0.2078   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819   -0.4096    2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990    2.4496   -2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786    2.5370   -2.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    0.9757   -3.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903   -0.6129   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2479    0.4705   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390    0.2503   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740    2.1730    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722    3.0866    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4733    3.3103   -1.0970 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