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
   -3.9461    0.6932    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073   -0.2160    1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -0.0496    1.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -0.2349    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -0.5784   -0.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -0.0555   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.2318   -1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -0.0385   -1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -0.1895   -2.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696    0.3469   -0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499    0.5425   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770    1.2858   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776    0.1057   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4482    1.4159    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -1.2815    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139   -0.0660    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108    0.2461    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340   -0.5249   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    1.0791    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0378   -0.4623   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    1.1217   -1.1283 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