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
   -3.8780   -0.7339   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831   -0.3199    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -0.4382    0.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    0.2287    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    0.9850   -0.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725    0.0814    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    0.7542   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    0.6416   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    1.2833   -1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -0.1780    0.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -0.2597    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835   -0.2241   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9638   -0.4567   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8515   -1.8324   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630    0.7041    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673   -0.9797    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971   -0.5530    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    1.4052   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319    0.3101    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448   -1.3047    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    0.2051   -0.2030 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