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
3.3514 -1.3192 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5888 -0.3684 -0.4519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3615 0.0774 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9054 -0.3721 1.0630 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6241 1.0594 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6807 1.4393 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8985 2.6961 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7279 0.4681 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8069 0.8382 0.5814 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5935 -0.8780 -0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6629 -1.7555 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9441 -1.4597 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4160 -1.0493 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1974 -2.2965 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2390 1.9745 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4653 0.6767 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8370 2.9847 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 3.4541 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3009 -2.7844 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8835 -1.8065 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5543 -1.5790 -0.5774 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