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
   -4.1611    0.8304   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0254    0.0786    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069    0.4341    1.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577    0.2222    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -0.2930   -0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3598    0.6058    1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    0.4966    1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320   -0.0335    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -0.5015   -0.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -0.0729   -0.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -0.5893   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7508   -0.4699   -1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1149    1.3984   -0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410    1.5578   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109    0.1582   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8773    0.1658    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -1.0244    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977    1.0558    2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    0.8531    1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192   -1.6370   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121    0.0161   -2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2155   -1.4783   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1128   -0.1214   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445    0.2654   -2.0877 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