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
-4.3667 -0.1669 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9193 -0.3915 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1367 0.0396 0.0913 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7102 -0.0292 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2750 -0.5073 -0.9990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0400 0.4323 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3182 0.4724 1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3601 0.0440 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1274 -0.4289 -0.5884 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7233 0.1416 0.8859 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6634 -0.3067 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4252 0.7225 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0101 -0.0222 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7384 -1.0261 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7472 0.1867 -1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7572 -1.4828 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5667 0.8313 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6683 0.8843 2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2234 -0.3560 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9946 -1.3223 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5338 0.3806 -0.1109 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