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
    3.9081    0.5623    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   -0.6225   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183   -0.4705   -0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408   -0.2491    0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -0.1725    2.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789   -0.1116    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221   -0.2012   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331   -0.0664   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -0.1503   -2.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213    0.1563    0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164    0.3002   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.4175    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    1.4672    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    0.6742    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -0.7401   -1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -1.5722    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    0.0672    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -0.3764   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390    0.0370   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1919   -0.3115    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925    1.3625    0.0960 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