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
1.9232 1.8606 -0.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9985 1.4204 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2586 2.3214 0.8119 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9292 -0.0044 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1497 -0.7493 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1085 -1.7839 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5250 -0.3076 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7786 0.6736 0.9541 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6016 -0.9416 -0.3887 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0753 2.8683 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7705 -0.0631 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8976 -0.4863 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6557 -2.3326 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1282 -2.0932 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3789 -0.3824 -0.6801 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