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
2.8528 0.0177 0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6864 0.0943 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6389 1.0644 -1.3617 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5949 -0.9039 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6336 -0.3843 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1060 -0.9252 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 0.7405 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9211 1.3022 -1.5020 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4905 1.3088 0.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 0.8037 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3243 -1.3314 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9540 -1.7824 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5715 -1.7682 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 -0.5799 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4984 2.3437 0.1466 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