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
   -4.5318    0.8456   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4953   -0.2567   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    0.3336   -0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -0.3785   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -1.6028   -0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606    0.2322    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -0.5076    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    0.0272    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    1.2646    0.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952   -0.7581    0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196   -0.2900    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0152    1.1177   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3134    0.5549    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0744    1.7846    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510   -0.7045   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6838   -1.0231    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    1.2714    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -1.5675   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7377   -0.9970    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    0.6265    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113    0.0275   -0.6003 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