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
3.2360 0.4900 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5196 0.1111 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3538 -0.6042 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8691 -0.9633 1.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6416 -0.9742 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6065 -0.2068 -1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7152 0.5454 -2.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7257 -0.2449 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7400 0.4404 -0.7304 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6925 -0.9950 0.6719 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7257 -1.0957 1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9541 -0.2653 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 0.7925 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8475 1.3946 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2749 -0.8365 -2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3975 -2.0582 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1088 0.5760 -3.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6206 1.1381 -2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7095 -1.0129 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6065 -0.3274 2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6563 -2.1151 2.0705 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