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
    3.9414    0.4771   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    1.3414    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    0.7975    0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900   -0.4304    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -1.1361    1.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.9272    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -0.1950    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020   -0.6428   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956   -1.7728    0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3668    0.1264   -0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7220   -0.2573   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127   -0.3534    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903    0.0336   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753    1.1160   -0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728    1.5456    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127    2.3291   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -1.8967    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627    0.7945   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -1.2786   -1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237   -0.1701    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2255    0.4990   -1.4193 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