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
-3.8771 -0.2097 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4977 -0.2230 0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6917 0.8681 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2389 2.0061 0.1664 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2732 0.6808 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2561 -0.5127 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6767 -0.7763 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1454 -1.9397 -0.2207 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5263 0.2865 -0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9323 0.1389 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2866 0.7702 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3491 -0.5378 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1083 -1.0192 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3516 1.5390 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3895 -1.3650 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1456 -0.4344 -1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3293 -0.4184 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3488 1.1465 -0.7228 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