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
3.1131 1.3192 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4625 0.0635 0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4285 0.0167 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0868 1.0339 -0.8398 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7280 -1.2532 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5765 -1.3433 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7363 -2.3121 1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6531 -0.3894 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7199 -0.5391 0.6402 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5671 0.6445 -0.8960 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6990 1.5104 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4417 2.1008 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9695 1.1562 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5618 1.7012 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3261 -2.1518 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4697 -1.3754 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6633 -2.3973 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0444 -3.0201 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4078 1.1048 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3742 2.5164 -1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2348 1.6143 -0.0939 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