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
   -4.6285    0.4221    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237   -0.8914    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237   -0.7669   -0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -0.1379    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245    0.3438    1.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -0.0602    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -0.5764   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -0.5093   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793   -0.9990   -1.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    0.1082    0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    0.1769   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328    0.9037    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0948    0.7371   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8993    1.2261    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4347    0.3391    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563   -1.5317    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975   -1.4215   -0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    0.4288    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912   -1.0575   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260    0.7559   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -0.8358   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019    1.8683    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    1.2106    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262    0.2670    1.3651 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