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
3.8744 0.6812 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4770 0.4547 0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9411 -0.5495 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7603 -1.2434 -1.4281 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4982 -0.7832 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3679 -0.0568 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7865 -0.3101 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2261 -1.2301 -1.0129 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6590 0.4778 0.4530 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0473 0.2938 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0714 1.6601 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4238 -0.0741 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2330 0.7494 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1749 -1.5978 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0092 0.7308 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4392 0.2514 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3772 -0.6485 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5419 1.1945 0.8669 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