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
2.9021 0.1809 -0.1945 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5462 0.0944 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1191 0.3974 -1.5907 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6688 -0.3631 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7499 -0.4136 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4151 -1.5376 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4194 0.7830 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6274 0.6899 -0.5126 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8259 2.0295 -0.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6152 0.2344 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0689 -1.3138 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8342 0.3741 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4630 -1.6182 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8737 -2.4220 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 2.8849 -0.3022 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