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
2.3174 -1.7915 -0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3290 -0.9080 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0425 -0.7017 -1.5332 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5600 -0.1634 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4519 0.7291 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3896 2.0157 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5031 0.1751 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3742 0.9423 -1.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6320 -1.1701 -1.0143 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0377 -2.1161 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0260 -0.9404 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2598 0.4247 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 2.4048 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0946 2.7364 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5394 -1.6370 -1.0550 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