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
1.5059 0.9959 1.2445 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8453 -0.1377 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0326 -0.4959 0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8144 -0.9462 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5449 -0.4019 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4500 -1.1504 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9048 0.9246 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0728 1.6810 -0.9921 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1958 1.3783 -0.2388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1770 1.7447 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8566 -1.9770 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0693 -1.0450 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2399 -2.1445 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4348 -0.7765 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4582 2.3507 -0.3240 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