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
   -4.3667   -0.1669   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -0.3915   -0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367    0.0396    0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -0.0292    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -0.5073   -0.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400    0.4323    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182    0.4724    1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601    0.0440    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -0.4289   -0.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    0.1416    0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634   -0.3067   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252    0.7225    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0101   -0.0222   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7384   -1.0261   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472    0.1867   -1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -1.4828   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    0.8313    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683    0.8843    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234   -0.3560   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946   -1.3223    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338    0.3806   -0.1109 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