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
    4.5223    0.3226    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    0.6584   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    0.2721   -0.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    0.7883    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    1.6326    1.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    0.3678    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335   -0.5188   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -0.9258   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1117   -1.7713   -1.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -0.3830    0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806   -0.7783    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5303    0.0008    1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -0.6357    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    0.0859    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385    1.1516    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455    1.7064   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4041    0.0119   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116    0.8014    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -0.9772   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157   -0.5039   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877   -1.8635    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795    0.5493    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9966   -0.7368    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561    0.7453    1.1540 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