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
   -3.6235   -1.3875    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    0.0279   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    0.6508    0.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    0.0862   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -0.9451   -0.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313    0.6518    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    0.0521   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    0.5827    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463    1.6105    0.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -0.0555   -0.2934 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751    0.4189    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -1.5315    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162   -2.0648   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6166   -1.6564    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482    0.5760    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6002    0.0513   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879    1.5183    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -0.8121   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081    0.2365   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7588    1.5003    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899   -0.1742    0.9293 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