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
   -4.2715    0.6467    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997   -0.3312    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    0.0504    0.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -0.6336   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -1.6324   -1.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -0.2315   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -0.8660   -0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979   -0.4652   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269   -1.1284   -0.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    0.6087    0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273    0.9590    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722    1.6586    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710    0.5939    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3452    0.3889    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426   -0.2836   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041   -1.3630    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856    0.6227    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139   -1.7224   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971    0.6070    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814    0.4740   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853    2.0475    0.6805 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