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
-1.2947 1.6769 -0.1775 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8196 0.4264 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0603 0.3206 0.2068 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0191 -0.8064 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4308 -0.5452 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0149 -1.1143 -1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2090 0.3047 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6687 0.8515 1.7029 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5434 0.5118 0.4773 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6920 2.5216 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4180 -1.5580 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0991 -1.2339 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4568 -1.7472 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0624 -0.9822 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0168 1.3736 0.7904 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