Monomers

Fumaric acid 1-ethyl 4-methyl ester

Identifiers

IUPAC name
4-O-ethyl 1-O-methyl (E)-but-2-enedioate
InchI
InChI=1S/C7H10O4/c1-3-11-7(9)5-4-6(8)10-2/h4-5H,3H2,1-2H3/b5-4+
InchI Key
JDOZUYVDIAKODH-SNAWJCMRSA-N
SMILES
CCOC(=O)/C=C/C(=O)OC
Canonical SMILES
CCOC(=O)C=CC(=O)OC
Isomeric SMILES
CCOC(=O)/C=C/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C7H10O4
Heavy Atom Count
11
Molecular Weight
158.153
Exact Molecular Weight
158.0579
Valence Electrons
62
Radical Electrons
0
tPSA
52.6
MolLogP
0.2787
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

 21 20  0  0  0  0  0  0  0  0999 V2000
   -4.0266    0.2677    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    0.7461   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943    0.8427   -0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -0.1801   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636   -1.3263   -0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3771   -0.0224   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405   -1.0365    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -0.9060    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938   -1.8780    0.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    0.3178    0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958    0.4375    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2432    1.1381    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -0.1312   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407   -0.4494    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248    0.0748   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569    1.7500   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414    0.9466   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877   -2.0023    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948    0.2797    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137    1.4366    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787   -0.3056   -0.1770 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
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  7 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers