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
    3.2810   -2.1276    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -2.5243    1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -1.5135    1.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -0.9431    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -1.3655   -0.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075    0.1045    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    0.6118   -1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094    1.6525   -1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9831    2.1153   -2.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764    2.1595   -0.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351    3.1723   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -2.5672    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -2.5435   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072   -1.0314    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881   -3.4790    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -2.7647    2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255    0.4969    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108    0.2310   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222    3.8141   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306    2.6819   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3046    3.8199    0.5386 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