Monomers
Dimethyl fumarate
Identifiers
IUPAC name
dimethyl (E)-but-2-enedioate
InchI
InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+
InchI Key
LDCRTTXIJACKKU-ONEGZZNKSA-N
SMILES
COC(=O)/C=C/C(=O)OC
Canonical SMILES
COC(=O)C=CC(=O)OC
Isomeric SMILES
COC(=O)/C=C/C(=O)OC
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C6H8O4
Heavy Atom Count
10
Molecular Weight
144.126
Exact Molecular Weight
144.0423
Valence Electrons
56
Radical Electrons
0
tPSA
52.6
MolLogP
-0.1114
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
18 17 0 0 0 0 0 0 0 0999 V2000
-3.8470 -0.7650 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4539 -0.4908 -0.2423 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9557 0.7930 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7608 1.7431 -0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5152 0.9961 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3274 -0.0215 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7464 0.2359 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1794 1.4120 -0.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7061 -0.7668 -0.1119 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0846 -0.4527 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3730 -0.1569 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9551 -1.8476 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2871 -0.6282 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1099 2.0055 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0907 -1.0327 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6151 -0.9564 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1925 0.6526 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4970 -0.7195 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 3
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
1 11 1 0
1 12 1 0
1 13 1 0
5 14 1 0
6 15 1 0
10 16 1 0
10 17 1 0
10 18 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers