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
2.5521 -0.5748 1.5598 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4140 -0.5285 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1168 -1.5963 0.1566 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6592 0.7343 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4763 0.4877 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5937 1.1838 -1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4685 -0.5241 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3264 -1.1502 1.0973 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5358 -0.7852 -0.7992 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3911 -1.0786 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2419 1.0546 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2857 1.5173 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4143 1.0099 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1772 1.9137 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0232 -1.6637 -0.7758 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