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
    4.7014    0.1141    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023   -0.5026   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477   -0.9045   -0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010   -0.0419   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162    1.1762   -0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416   -0.5672   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    0.2219   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -0.3273   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -1.5705   -0.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    0.4431    0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505   -0.1729    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1884    0.9260    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738   -0.4295    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872    1.1762    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7849    0.0263    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140   -1.4148   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279    0.2103   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -1.6386   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    1.2808   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650   -0.7059   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424   -0.9040    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1360    1.2559    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9684    1.8169   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1866    0.5322    0.0663 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