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
4.3008 -0.0461 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0158 -0.2900 -0.5106 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8485 0.0943 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9438 0.6913 1.2115 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5254 -0.1691 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5800 0.2001 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8731 -0.0770 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9264 -0.6844 -1.6058 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0624 0.2946 0.1073 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2775 -0.0091 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2780 0.7799 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7938 -0.9510 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9185 0.3544 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4650 -0.6817 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5694 0.7162 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5800 -1.0575 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1101 0.6383 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1106 0.1968 -1.6286 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