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
   -2.9756    1.1408   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -0.3356   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -1.0228    0.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -0.7442    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    0.1484   -0.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526   -1.4762    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -1.3840    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -0.5159    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -0.5842    0.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    0.3955   -0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    1.2103   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315    1.6312   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742    1.3653    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    1.6093    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -0.7480   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393   -0.5246   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237   -2.2420    1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -2.0899    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007    1.8686   -0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    0.5452   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    1.7526   -1.6948 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