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
-1.7818 -0.0201 1.2898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8367 0.4018 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9312 0.8586 -0.4374 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7086 0.3620 -0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5256 -0.1806 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0565 -1.2484 -0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1752 0.4375 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6513 1.4611 1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3393 -0.0452 1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5736 0.1923 1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4990 1.4333 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0442 -0.1771 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9596 -1.6522 -0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6276 -1.7531 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0401 0.5799 1.7244 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