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
-3.9637 -0.5317 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5819 0.2164 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2374 -0.0635 1.0912 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2053 0.2311 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5110 0.7554 -0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1896 -0.0157 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1371 0.2878 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5173 0.0085 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8233 -0.5116 1.1415 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5835 0.3015 -0.8176 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9211 0.0544 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7638 -1.2815 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0706 -1.1321 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1857 0.1518 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7103 1.3058 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2847 -0.0723 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4501 -0.4603 1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9360 0.7341 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2270 -1.0064 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5335 0.7637 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1959 0.2645 0.5411 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