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
3.0049 -0.1141 -0.7577 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7616 0.1959 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6529 1.2496 0.4319 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6548 -0.7580 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6126 -0.3462 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1851 -1.1369 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2993 0.8990 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7678 1.6713 -1.0464 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4856 1.2679 0.3818 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6687 0.5864 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9809 -1.7392 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4918 -0.9215 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1300 -0.8962 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7485 -2.0871 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9868 2.1292 0.2042 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