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
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
-4.0266 0.2677 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2730 0.7461 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8943 0.8427 -0.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0581 -0.1801 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5636 -1.3263 -0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3771 -0.0224 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1405 -1.0365 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5652 -0.9060 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2938 -1.8780 0.6823 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2121 0.3178 0.2118 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5958 0.4375 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2432 1.1381 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0198 -0.1312 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4407 -0.4494 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5248 0.0748 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6569 1.7500 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8414 0.9466 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6877 -2.0023 0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8948 0.2797 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9137 1.4366 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1787 -0.3056 -0.1770 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