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
2.4841 1.8957 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6142 0.9227 -0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5722 -0.3791 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3218 -0.6924 0.7020 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6770 -1.3847 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5600 -1.5752 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8240 -2.7688 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5009 -0.4924 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5254 -0.7357 0.8831 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3368 0.7939 -0.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2716 1.8324 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9797 2.4527 -0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9806 2.5312 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2825 1.3227 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4492 -1.0986 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2091 -2.3535 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7206 -2.9659 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1150 -3.5605 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2937 2.5164 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1051 2.3368 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3174 1.4024 0.0574 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