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
    3.9816    0.3595   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444    0.6228   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909    0.3773   -0.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -0.8551   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -1.8221   -0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795   -1.0569   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160   -0.0498   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249   -0.2728    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317   -1.3991    0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717    0.7425   -0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339    0.5049    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4755   -0.6380   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    0.3335    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    1.1220   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    0.0181   -2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    1.6930   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -2.0117    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493    0.9202   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8518   -0.3058    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2333    0.2627   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2281    1.4547    0.6439 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