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
2.6638 2.3630 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2616 1.1197 -0.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2886 0.3141 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7122 0.6948 0.8956 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8936 -0.9940 -0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1806 -1.6265 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0293 -2.8125 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4565 -0.9435 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3417 -1.5100 0.9454 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7495 0.2875 -0.2755 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0139 0.8853 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3577 2.8207 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8110 3.0300 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2991 2.2391 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5273 -0.8524 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8026 -1.6236 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9913 -3.2753 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7432 -3.3005 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 1.8274 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5457 1.1319 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6866 0.2247 0.5550 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