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
    4.5174    0.6513   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879   -0.4874   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    0.1450   -0.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339   -0.5688   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -1.8224   -0.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    0.0986   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -0.5507   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    0.2069   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6339    1.4582   -0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349   -0.4677   -0.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1013    0.1606   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    1.4265   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180    1.1640    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5239    0.3068   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545   -1.0974   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -1.1104    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    1.1772   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -1.6512   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218    1.2145    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7457   -0.4560    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443    0.2025   -1.2202 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