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
1.6587 1.1090 0.5219 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6185 0.2781 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5898 0.2888 -1.3619 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4718 -0.6233 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5942 -0.5135 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9434 -1.6072 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2929 0.7258 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1895 0.7977 1.2846 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9633 1.8688 -0.2777 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 1.3289 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8729 -1.6569 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1000 -0.4083 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7067 -1.5909 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4508 -2.5532 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6935 2.5561 -0.5229 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