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
   -3.9550    0.0057   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    0.6209    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    0.5095    0.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -0.7339    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978   -1.7332    0.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969   -0.8350    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    0.2344    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    0.1343   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153   -1.0095   -0.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    1.2317   -0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7275    1.1760   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262   -1.0848   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318    0.2862   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261    0.4837   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318    1.6867    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754    0.1158    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296   -1.8215    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748    1.2148    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435    1.5596   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    1.8987    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1429    0.1702   -0.2189 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