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
   -4.1880    0.4959    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677   -0.0604   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    0.1065    0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269   -0.3112   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -0.8423   -1.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715   -0.1349   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -0.5304   -1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -0.3657   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499   -0.7491   -1.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    0.2161    0.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    0.3557    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516    0.0986    1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    1.6079    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623    0.2058    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562   -1.1488   -0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    0.4544   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562    0.3189    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -0.9916   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303    1.0260   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028    0.8792    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036   -0.6308    0.5984 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