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
   -4.0862    0.4217   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -0.8328    0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -1.0728    0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -0.2130    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    0.8366    0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -0.4998   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    0.3261    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -0.0033   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281   -1.0576   -0.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634    0.8324    0.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    0.4917   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6841    0.2418   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583    1.2167   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8413    0.8317    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110   -1.6892   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6630   -0.8525    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231   -1.4160   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176    1.2277    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -0.0507    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348    1.4296   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668   -0.1682   -1.2921 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