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
4.2842 0.4542 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 0.8292 0.4144 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8727 0.0711 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1311 -1.0127 -0.6235 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4825 0.4496 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4935 -0.3059 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9032 0.0504 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2711 1.1044 0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8762 -0.7887 -0.7127 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2683 -0.5171 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9398 1.2777 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4005 -0.4122 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6429 0.0619 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 1.3735 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2245 -1.2305 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7462 -1.4855 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6820 -0.0812 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4544 0.1617 0.2563 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