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
-3.0641 0.4177 0.5029 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6861 0.3901 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0950 1.3957 0.9953 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8602 -0.7477 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5919 -0.4865 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3055 -1.2861 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2319 0.6409 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5649 1.4133 -1.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5864 0.9071 -0.2963 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5328 1.2773 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0277 -0.8714 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1506 -1.7156 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3653 -1.0836 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8156 -2.1134 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9551 1.8622 -0.2713 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