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
    4.4942    0.4848   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737   -0.6046   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693   -0.6787   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    0.4219    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    1.4473    0.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    0.3679    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -0.7045    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -0.7389    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303   -1.7439   -0.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    0.3775    0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272    0.3471    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229    0.0786   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    0.6937   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537    1.3974   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614    0.1697   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477   -1.5805   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071   -0.4318    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908    1.2413    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2266   -1.5841   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2531   -0.3767    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2599    1.3442    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952   -0.9939   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522    0.6773   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848    0.3886   -1.6817 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