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
    4.7006    0.3500   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329   -0.5291    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516   -0.3473    0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304   -0.5386   -1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -0.9015   -2.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981   -0.3155   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423    0.0647   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656    0.2805   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283    0.1025   -1.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384    0.6779    0.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105    0.8729    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6557   -0.3497    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675   -0.2506   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201    1.2113   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380    0.8080   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0126   -0.2590    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504   -1.6068    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -0.4687   -2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.2128    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3240    1.1368    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1485    1.7607   -0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4853   -0.6331   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7526   -0.1166    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368   -1.1615    0.7758 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