Monomers
Dimethyl itaconate
Identifiers
IUPAC name
dimethyl 2-methylidenebutanedioate
InchI
InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h1,4H2,2-3H3
InchI Key
ZWWQRMFIZFPUAA-UHFFFAOYSA-N
SMILES
COC(=O)CC(=C)C(=O)OC
Canonical SMILES
COC(=O)CC(=C)C(=O)OC
Isomeric SMILES
COC(=O)CC(=C)C(=O)OC
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C7H10O4
Heavy Atom Count
11
Molecular Weight
158.153
Exact Molecular Weight
158.0579
Valence Electrons
62
Radical Electrons
0
tPSA
52.6
MolLogP
0.2787
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
21 20 0 0 0 0 0 0 0 0999 V2000
3.4632 0.8962 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6141 -0.1598 0.3074 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2380 -0.1369 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7211 0.8839 0.9613 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4783 -1.3362 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9658 -1.2182 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5855 -2.0760 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7747 -0.1750 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0104 -0.1176 -0.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2275 0.7777 -1.2198 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0620 1.7527 -1.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2737 1.1664 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5128 0.5437 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3411 1.7733 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8775 -2.1925 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6641 -1.5220 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0030 -2.8552 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6709 -2.0145 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5093 2.3545 -2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9465 1.2485 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4284 2.4070 -0.9761 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 1 0
6 7 2 3
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
1 12 1 0
1 13 1 0
1 14 1 0
5 15 1 0
5 16 1 0
7 17 1 0
7 18 1 0
11 19 1 0
11 20 1 0
11 21 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers