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
   -4.6578   -0.0972   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070    0.5787    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    0.6466    0.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -0.4359    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -1.5894    0.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442   -0.3475    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244   -1.3830    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -1.2199   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -2.2165   -0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    0.0422   -0.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077    0.1588   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747    1.5754   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6281    0.4530   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070   -0.1522   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9089   -1.1325    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796    0.1004    1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656    1.6457    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044    0.6508    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -2.3720    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.4477    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229   -0.3091   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830    1.6713   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602    1.9369    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    2.2431   -0.6556 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