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
1.5675 -0.0714 1.4931 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7469 0.6025 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8106 1.2493 0.1549 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7541 0.6092 -0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4419 -0.1796 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7665 -1.1967 -1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2890 0.1412 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0248 1.1129 1.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4296 -0.5859 0.9451 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3711 -0.2969 2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4687 1.6891 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2542 0.3070 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6468 -1.7731 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 -1.5084 -2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1831 -0.0993 1.4003 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