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
-3.5271 -1.2350 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6796 -0.5885 -0.3036 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7110 0.3146 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5814 0.5657 1.3052 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8646 0.9511 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5069 0.3823 -0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9407 -0.1509 -2.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3892 0.3796 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0745 0.8501 1.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6877 -0.1817 0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5209 -0.1638 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6049 -1.0634 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2696 -2.3199 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2991 -0.8363 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7212 2.0510 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3221 0.9035 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3241 -0.1808 -2.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9256 -0.5848 -2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2880 -1.0393 1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3436 0.7310 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5796 -0.2117 0.9803 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