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
-3.8951 1.2593 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5351 1.2346 -0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8284 0.0793 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4511 -1.0083 -0.7154 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3988 0.0959 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4713 -0.2574 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1301 -0.5040 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9226 -0.3107 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4896 -0.0749 -1.2855 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6812 -0.6339 0.9045 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0850 -0.7215 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5498 1.4941 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2174 0.2605 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0804 1.9733 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0983 1.0741 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1725 -0.6607 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1956 -0.4502 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4447 -0.7615 1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4814 -1.5284 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4802 0.2534 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4966 -0.8133 1.9181 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