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
    2.2572   -0.4427    1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151   -0.1311    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    0.1713   -0.6655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355    0.1677   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104   -1.1901   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370    0.5181   -2.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4965    1.1526    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501   -0.1112    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    0.2084   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    0.2224   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464    0.5193   -1.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -0.0967    0.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206   -0.1267    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838    1.1974    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2549   -0.5229    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876   -1.1994   -0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863   -1.8786   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844   -1.6171    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081   -1.0884   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441    0.0127   -2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    1.6103   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517    0.0812   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857    0.6352    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038    2.0145    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4381    1.5508   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477   -0.3579    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194    0.4609   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993    1.2647   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4452    1.3155    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8857    2.0233    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541    0.4095    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -1.2593    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2306   -0.9998    1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5665   -1.0442   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684   -1.2885   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -2.1813   -0.0052 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