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
   -3.8370   -1.0733   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446    0.1822   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    0.2247   -0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844    0.1426    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139    0.0223    1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    0.1914    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.3163   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119    0.3614   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033    0.4806   -1.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647    0.2719    0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504    0.2999    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367   -1.8112   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775   -1.4918    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713   -0.8520    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250    1.0483   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405    0.2548   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    0.1212    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910    0.3839   -1.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528   -0.1604   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874   -0.2670    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    1.3542    0.8637 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