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
-4.2789 -0.2976 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2884 -0.0679 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9827 -0.0643 -0.1644 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8414 0.1165 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9304 0.2942 -2.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4471 0.1020 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5292 0.2788 -0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8609 0.2765 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9005 0.4432 -1.0528 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9694 0.0818 0.9843 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2507 0.0678 1.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1255 0.5325 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3177 -0.2682 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0062 -1.2723 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4526 0.9406 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3836 -0.8010 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4986 -0.0527 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4578 0.4318 -2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0805 -0.0154 2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8691 -0.7606 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7435 1.0178 1.3181 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