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
-4.2725 -0.0763 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0080 -0.6978 0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8689 0.0951 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0375 1.3505 0.2522 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5351 -0.4797 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5045 0.3287 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8824 -0.2117 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0966 -1.4411 0.1419 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9486 0.6446 0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3042 0.2193 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3680 0.6763 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0088 -0.8945 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5338 0.3455 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4327 -1.5530 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3623 1.3861 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4338 -0.7654 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8990 1.0245 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6339 0.0488 -0.9344 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