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
3.4605 0.9022 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4647 0.2111 0.8272 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3022 -0.2003 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1538 0.0640 -1.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3023 -0.9263 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8959 -1.3180 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2266 -2.5854 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7417 -0.3241 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7689 -0.6658 -0.9847 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4728 1.0407 -0.2897 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3161 1.9975 -0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0766 1.8181 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0184 0.2835 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2053 1.2595 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0235 -0.2617 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8189 -1.7778 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1109 -2.8904 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5943 -3.3448 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1810 2.1489 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7094 1.6375 -1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7619 2.9315 -1.1251 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