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
-2.6152 -0.2403 0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4926 -0.9580 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1943 -2.0087 0.8520 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7277 -0.4285 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4021 0.3636 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4729 1.6506 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4072 -0.2952 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3706 -1.5176 0.7422 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4777 0.4243 0.9740 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8148 -0.2239 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2907 -1.2295 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3709 0.1973 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2708 2.1149 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2810 2.2503 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 -0.0992 1.0321 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