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
   -3.8892    0.2886    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   -1.0784    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -0.9282    0.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631   -0.3735   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927   -0.0161   -1.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -0.1967   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354    0.3378   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    0.5166   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    1.0271   -1.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    0.1220    0.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    0.3194    0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8471    0.5105   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074    0.3749    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555    1.0423    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754   -1.6599   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330   -1.5504    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955   -0.5016    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864    0.6505   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895   -0.0962   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117    1.3939    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408   -0.1825    1.5149 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