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
    3.7647    0.7380    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552   -0.1464   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558   -0.1264   -0.8067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -0.5716    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720   -0.9714    1.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -0.5861    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -0.1563   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172   -0.1597    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.5652    1.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970    0.2847   -0.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6803    0.2734   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    1.4140   -0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    0.0873    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    1.3580    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161   -1.1734   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    0.2352   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -0.9361    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    0.1990   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1283   -0.6815   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8132    0.3550    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1209    1.1295   -1.2187 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