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
2.0650 1.8503 -0.4262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3571 0.7665 -0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0681 -0.1695 -1.4078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1341 0.7108 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6981 -0.0488 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5159 0.5339 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3670 -1.4482 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4288 -2.0550 -0.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8859 -2.1993 1.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8455 1.6554 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3863 0.1988 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5585 1.7264 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9408 -0.0122 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8199 1.5713 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4580 -3.0804 1.5879 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