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
3.9451 -0.2894 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4836 0.1024 1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8819 -0.3233 0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5313 -0.1193 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1290 0.4707 0.6338 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0283 -0.5818 -1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2373 -0.4926 -1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4130 0.0918 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5320 0.0668 -1.9812 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4900 0.7100 -0.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6942 1.2680 0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3644 -0.4522 2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1059 -1.2283 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5770 0.4998 0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 -0.3545 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4274 1.2031 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6824 -1.1059 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4176 -0.9392 -2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2009 1.8574 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4012 0.4757 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4506 1.9652 1.2158 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