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
   -4.7934   -0.9196   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698    0.1434   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -0.2788   -0.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617    0.5432    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    1.6248    0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    0.1589    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180    0.9698    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    0.5706    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    1.3164    1.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -0.6180    0.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797   -0.9469    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    0.1323   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914   -1.4690   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602   -0.4623   -1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713   -1.6769   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030    0.3343    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147    1.1200   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -0.7791   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    1.9182    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702   -0.9445    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715   -1.9522   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153    0.6668   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    0.8526    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733   -0.3040   -1.0717 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