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
    4.5001    0.6508    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627    0.1183    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    0.0446    0.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -0.4123   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -0.7500   -1.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173   -0.4664   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -0.0959    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -0.1755    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388    0.1801    1.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -0.6192   -0.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9112   -0.7144   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5864    0.5986   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    1.7445    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580    0.3247    2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184    0.2167    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460    0.7476   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033   -0.9391   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732   -0.8274   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    0.2546    1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -1.3778    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -1.2225   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7531    0.7389    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505    1.4157   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5791    0.5654   -0.5529 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