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
    4.5568   -0.2015    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695    0.6196    0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139    0.0598    0.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    0.5995    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528    1.5863    1.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    0.0400   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075    0.6145    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365    0.0840   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -0.8956   -1.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303    0.6761   -0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0362    0.1735   -0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2649   -0.4169    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0693    0.2922   -0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2114   -1.1928   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451    0.5815    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097    1.6881    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222   -0.8094   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225    1.4697    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791   -0.8913   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3942    0.7571   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7781    0.1952    0.2251 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