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
    4.2240    0.2411   -1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207    0.2192   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    0.0649    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -0.0021    1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    0.0810    2.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -0.1649    1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384   -0.2477    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791   -0.4095    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518   -0.4649    1.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -0.5083   -0.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779   -0.6660   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4420    0.5372   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    1.0789   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236   -0.6919   -1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2849    0.4000   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    1.2126    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -0.5676    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926   -0.2140    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -0.1915   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926   -1.5626   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364   -0.7148   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    0.7004   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922    0.4497    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397    1.4208   -0.4790 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