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
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
-4.3080 -0.0635 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0056 0.4887 -0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8587 -0.2710 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0034 -1.5047 0.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5167 0.3342 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5588 -0.4032 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8688 0.2168 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9898 1.4576 -0.1625 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0359 -0.5246 0.1792 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3254 0.0694 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5706 -0.5586 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4853 -0.7079 0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0140 0.8108 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3913 1.3951 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4496 -1.4631 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1795 1.1470 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9284 -0.4477 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8174 0.0249 1.1544 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