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
3.2697 1.2901 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4666 0.2838 -0.8304 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3082 -0.1476 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9940 0.3652 0.8921 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4450 -1.1903 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7325 -1.4759 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9405 -2.6874 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6652 -0.4003 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6659 -0.6320 1.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4998 0.8909 -0.1379 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4494 1.9127 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7663 2.2722 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2688 1.3490 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3975 1.0793 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1384 -0.8326 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0012 -2.1386 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7897 -2.9215 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2616 -3.5022 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6585 1.8452 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3878 1.7768 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0046 2.8633 -0.1268 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