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
4.1077 0.3990 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6402 0.6901 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9134 -0.3089 0.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4949 -0.3346 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0102 0.5948 -0.5653 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2349 -1.3499 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5121 -1.5395 0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6013 -0.7735 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8123 -1.1442 0.5803 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4883 0.3345 -0.4350 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5691 1.0701 -0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7471 1.2676 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3543 -0.4933 -0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2226 0.0612 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4099 0.6085 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4318 1.7054 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3880 -2.1086 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8606 -2.4122 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7731 0.6492 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4946 0.9458 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3536 2.1386 -1.0655 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