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
   -3.8433    0.4454    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858   -0.7982    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194   -0.5709    0.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -0.2329   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -0.1424   -1.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403    0.0124   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120   -0.0898   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    0.1530   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165    0.4587   -1.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    0.0463    0.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080    0.2540    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6701    0.1527   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771    1.2049   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714    0.8865    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345   -1.6781    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -1.0182    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828    0.2750   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -0.3528    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149    1.0015    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319   -0.6824    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180    0.6755   -0.4534 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