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
   -4.6251    0.0163    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    1.0325   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    0.8821   -0.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671   -0.2929   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187   -1.2405   -0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404   -0.4514   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    0.5216    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    0.3829    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    1.3218    0.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4321   -0.8154    0.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -1.0699    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803   -0.0798   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0971    0.4987    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4194   -0.4570   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055   -0.7235    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100    2.0390   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622    0.9635   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650   -1.3795   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    1.4497    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -2.0759   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756   -0.9947    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    0.0425   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6186   -0.4706   -0.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741    0.9005    0.1017 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