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
   -4.1027    0.3306    0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564    0.4012   -0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -0.4476   -1.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967   -0.2469   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    0.7106   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757   -1.1241   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881   -1.1184   -1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547   -0.2211   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928    0.7406    0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -0.3654   -0.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559    0.5415    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9299    0.1372    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017    1.1726    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6523   -0.6367    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1377    0.3557    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    1.4628   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332    0.0944   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -1.9332   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -1.9051   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712    0.4591    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    1.5918    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5708    0.7961    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    0.1297   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9719   -0.9252    0.9572 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