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
   -4.2789   -0.2976    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884   -0.0679   -0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -0.0643   -0.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    0.1165   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    0.2942   -2.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    0.1020   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292    0.2788   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609    0.2765   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005    0.4432   -1.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694    0.0818    0.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    0.0678    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255    0.5325    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3177   -0.2682    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -1.2723    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    0.9406   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -0.8010   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -0.0527    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578    0.4318   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805   -0.0154    2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -0.7606    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435    1.0178    1.3181 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