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
   -4.9111   -0.2939    1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307   -0.6005    1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796    0.1506    0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    0.0303   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351   -0.7808    0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.7805   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260    0.8233   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059    0.0728   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376   -0.7485    0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346    0.2162   -1.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -0.4997   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420   -0.2432    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5130   -1.1900    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1742    0.0860    2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1343    0.4721    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537   -0.3429    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415   -1.6731    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    1.4612   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    1.5012   -2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673   -1.5858   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140   -0.1957   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363    0.4259    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715   -1.2441    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    0.1743    1.1176 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