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
1.6130 1.1762 0.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5612 0.3315 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 0.3791 -1.4448 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4653 -0.6382 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5723 -0.5955 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8418 -1.6681 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2791 0.6667 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1707 0.7481 1.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0034 1.7989 -0.3531 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4854 1.5635 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8693 -1.6511 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0382 -0.3748 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3076 -2.5745 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6126 -1.6420 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7466 2.4803 -0.4349 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