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
   -3.9895    0.4170    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    0.0945    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914    0.5154   -0.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    0.3449   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -0.1835    0.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    0.7793   -1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645    0.6984   -1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    0.1743   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    0.2009   -1.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737   -0.3766    0.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -0.8688    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4339   -0.2483    0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021    1.4893    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    0.2365    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -0.9861    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401    0.6812    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    1.2276   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    1.1149   -2.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787   -0.0757    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777   -1.2000    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483   -1.7623    0.2911 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