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
    3.3454   -1.2151   -1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -0.0291   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    0.1355   -0.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -0.8997    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311   -1.9371    0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -0.7585    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558    0.3537    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579    0.4652    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694   -0.4474    1.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128    1.6141    0.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3783    1.7071    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -0.8834   -2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608   -1.9254   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6824   -1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -0.1462    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    0.8934   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -1.5661    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.1549   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898    2.7529    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9703    1.2985   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071    1.1152    1.7092 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