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
   -3.1498    1.4044    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107    0.3450    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -0.0501    0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -0.6054   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205   -0.7253   -1.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -1.0149   -1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -0.9732   -1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -0.4860   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035   -0.0086    0.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -0.5464    0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351   -0.0890    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7891    2.0347    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    0.9718   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    2.0912   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367    0.7934    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -0.4973    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449   -1.4415   -2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -1.3708   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -0.2001    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    1.0135    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -0.6456    2.1400 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