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
-4.1690 -0.9520 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7912 -1.2444 -0.1503 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8782 -0.2249 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2795 0.9329 0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4603 -0.5076 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4127 0.4625 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8368 0.2332 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2315 -0.9327 -0.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7833 1.2316 0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1658 0.9557 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7607 -1.8413 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3491 -0.6820 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4165 -0.0883 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1370 -1.5221 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0778 1.4557 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5445 1.0755 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7384 1.6878 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4508 -0.0395 0.3464 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