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
    4.2861    1.0216    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    0.5551   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.5806   -0.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -0.1893   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569   -0.8869    0.9274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -0.1842   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -0.9267    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -0.9571    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6169   -1.6676    0.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3970   -0.2070   -0.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917   -0.2698   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4879    0.2009    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779    1.8704    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7203    0.1643    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    1.3302    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041   -0.4501   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027    1.2541   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    0.4091   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -1.5513    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786    0.3813   -2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1009   -1.2997   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561    1.1898   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311    0.3759    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2422   -0.5247    0.4516 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