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
   -3.9804   -0.2734   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2382    0.8028   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    1.1699   -0.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026    0.2690   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -0.9032   -0.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375    0.6381    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -0.2829    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    0.0097    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426    1.1813    1.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -0.9608    1.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493   -0.6986    1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803   -0.4491    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0502   -0.0790   -0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8400   -1.2188   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852    1.7043   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841    0.5138   -2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    1.6380    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005   -1.2965   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472   -1.5796    2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    0.1660    2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -0.3510    0.9228 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