Monomers

Diethyl fumarate

Identifiers

IUPAC name
diethyl (E)-but-2-enedioate
InchI
InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+
InchI Key
IEPRKVQEAMIZSS-AATRIKPKSA-N
SMILES
CCOC(=O)/C=C/C(=O)OCC
Canonical SMILES
CCOC(=O)C=CC(=O)OCC
Isomeric SMILES
CCOC(=O)/C=C/C(=O)OCC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C8H12O4
Heavy Atom Count
12
Molecular Weight
172.18
Exact Molecular Weight
172.0736
Valence Electrons
68
Radical Electrons
0
tPSA
52.6
MolLogP
0.6688
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

 24 23  0  0  0  0  0  0  0  0999 V2000
   -4.5711   -0.3185   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2143   -0.6689    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.9792    0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   -0.0537    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    1.0666   -0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -0.3339    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    0.5838    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777    0.3378    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303   -0.7964    0.8723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362    1.2779    0.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    0.9468    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409   -0.2279   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844    0.8046   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480   -0.8030   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6511   -0.6110   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975   -1.5885    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5613    0.1278    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -1.2832    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    1.5693   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670    0.7119    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    1.8298    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6842   -0.0374   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -1.1496    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -0.4051   -1.3644 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  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  6 18  1  0
  7 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers