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
1.8531 1.1861 0.4225 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7774 0.0214 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7846 -0.3181 -0.9962 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 -0.8514 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5336 -0.4017 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0299 -1.1462 1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1341 0.8951 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6926 1.6411 -0.7764 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2288 1.3534 0.8971 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7487 1.4752 0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8949 -1.8722 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3436 -0.9568 -1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8676 -0.8505 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6102 -2.1281 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9055 1.9527 0.4219 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