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
   -3.7938    1.0412    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568   -0.3683    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -0.7029   -0.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   -0.6244   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538   -0.2333    0.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840   -0.9726   -1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820   -0.9422   -1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867   -0.5702   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695   -0.1845    1.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -0.6333   -0.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280   -0.2842    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    1.1473    1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673    1.7486   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2089    1.1371    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372    1.3402    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284   -0.5251   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8049   -1.0626    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -1.2992   -2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -1.2642   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717   -0.4073    0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783   -0.9293    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    1.2306    2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837    1.5906    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    1.7681    0.8909 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