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
    5.0090    0.8075   -1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    0.1137   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    0.3449   -0.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -0.1032    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -0.7780    1.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    0.1679   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -0.2775    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323   -0.0004    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    0.6835   -0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -0.4335    1.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463   -0.1675    0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -0.7038   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607    1.8222   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    0.2732   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    0.8544   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932    0.6067    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973   -0.9611   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862    0.7398   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -0.8518    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    0.9556    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272   -0.4644    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5234   -0.0200   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137   -0.8902   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -1.7181   -0.2903 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