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
   -3.9904   -0.7957    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2892    0.4738   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934    0.2070   -0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    1.1026   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    2.2369   -0.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862    0.7657   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -0.4223    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114   -0.7159    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334   -1.8521    0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029    0.1728    0.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767   -0.0764    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024   -1.6370   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775   -0.6692    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7129   -0.8939    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    0.7636   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    1.2743    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    1.5058   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -1.1257    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473   -1.1139    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419    0.2544   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759    0.5450    0.9130 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