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
   -3.7434    0.9882    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -0.1888   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873   -0.1971   -0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236   -0.2571    0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -0.3016    1.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -0.2633    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -0.2152   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -0.2213   -0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006   -0.1747   -2.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186   -0.2800    0.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356   -0.2892   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970    1.7231    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561    0.6141    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972    1.5457    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633   -1.1524    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353   -0.0901   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587   -0.3095    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354   -0.1691   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    0.6219    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0743   -1.1731    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097   -0.2311   -1.2062 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