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
   -4.0817    0.4896    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506   -0.3067   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152   -0.7113   -0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371    0.1142   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813    1.3687   -0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -0.3775   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    0.4681   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    0.0049    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -1.2441    0.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    0.8368    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    0.3030    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    0.2358    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    0.2759    0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655    1.5745    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1614   -1.2287   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067    0.2750   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650   -1.4541   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367    1.5280   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573    1.0590    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739   -0.0921    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182   -0.5153   -0.3581 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