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
   -3.9637   -0.5317   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    0.2164    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374   -0.0635    1.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053    0.2311    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110    0.7554   -0.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -0.0157    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371    0.2878   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    0.0085    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -0.5116    1.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    0.3015   -0.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211    0.0544   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638   -1.2815   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706   -1.1321   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    0.1518   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103    1.3058    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847   -0.0723    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -0.4603    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360    0.7341   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -1.0064   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.7637   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959    0.2645    0.5411 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