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
    4.4546   -1.1723    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -0.1414    1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -0.1144    1.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    0.1254    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    0.3467   -0.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464    0.1367   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381    0.3707   -1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    0.3771   -1.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    0.6030   -2.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084    0.1446   -0.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038    0.1485   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647   -0.1482    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2710   -1.1976   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385   -0.9267    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -2.1805    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    0.8750    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182   -0.4190    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529   -0.0500    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    0.5566   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531    1.1350   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695   -0.6492   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771    0.5792    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672   -1.1539    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6797   -0.0512    0.3362 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