Monomers
Itaconic acid
Identifiers
IUPAC name
2-methylidenebutanedioic acid
InchI
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
InchI Key
LVHBHZANLOWSRM-UHFFFAOYSA-N
SMILES
OC(=O)CC(=C)C(=O)O
Canonical SMILES
C=C(CC(=O)O)C(=O)O
Isomeric SMILES
C=C(CC(=O)O)C(=O)O
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C5H6O4
Heavy Atom Count
9
Molecular Weight
130.099
Exact Molecular Weight
130.0266
Valence Electrons
50
Radical Electrons
0
tPSA
74.6
MolLogP
0.1019
H Bond Acceptors
2
H Bond Donors
2
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
15 14 0 0 0 0 0 0 0 0999 V2000
-1.3419 1.1744 -0.8052 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4151 -0.2021 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2827 -0.6581 -1.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4718 -1.0976 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4213 -0.2657 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4344 -0.4200 1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3030 0.7357 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0641 1.4449 0.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3563 0.9696 -1.3471 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2170 1.7079 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0744 -1.7585 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0817 -1.7603 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -1.1592 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0798 0.1747 2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2772 1.1143 -1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 3
5 7 1 0
7 8 2 0
7 9 1 0
1 10 1 0
4 11 1 0
4 12 1 0
6 13 1 0
6 14 1 0
9 15 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers