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
1.8048 0.2682 3.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0441 -0.3358 2.3321 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3462 -0.0838 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2771 1.0786 0.7986 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3570 -1.1736 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2932 -0.7440 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5935 -1.0647 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8467 0.0758 -1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6964 0.4618 -2.4931 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4470 0.4720 -1.8016 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7977 1.2838 -2.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8266 1.4072 3.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4304 -0.0777 4.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8854 -0.0974 3.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4138 -1.8764 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9061 -1.8115 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2325 -0.7137 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0234 -1.6452 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0256 0.7075 -3.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0335 2.0120 -3.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6837 1.8568 -2.6272 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