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
2.3112 -0.7051 0.5142 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3940 -0.5709 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2344 -1.5391 -1.3327 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5853 0.6514 -0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5523 0.6415 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6404 1.6063 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5124 -0.4258 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5186 -0.4925 0.9144 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4232 -1.4483 -0.7982 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8860 -1.5481 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1749 1.5875 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1465 0.6214 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0978 2.3890 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4626 1.6459 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7207 -2.4130 -0.5635 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