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
    4.1210    0.7400   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461   -0.4266    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793   -0.1203    0.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -1.0306    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -2.1706    0.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374   -0.7417    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446    0.4384   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    0.6774   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756    1.7946   -0.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -0.2765   -0.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6932    0.0270   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    0.7148    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    1.7122   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068    0.6240   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588   -0.7846    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005   -1.2640   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -1.4827    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    1.2335   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467    1.0503   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1740   -0.7261   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2451    0.0117    0.7667 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