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
    4.4867    1.4980   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760    0.1189    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741    0.2507   -0.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6420   -0.8442   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -2.0017    0.1446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   -0.7018   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -1.7665   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284   -1.6317   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -2.5986   -0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597   -0.3686   -0.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213   -0.0799   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317    1.4390   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489    2.2264    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    1.8100   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    1.4816    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765   -0.2939    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3173   -0.5011   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    0.2866   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289   -2.7578    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5367   -0.4092    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824   -0.5487   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628    1.8744    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075    1.7224   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    1.7957   -1.2623 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