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
3.0017 0.4260 0.3246 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6779 0.4905 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2363 1.5439 -0.5580 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8241 -0.6794 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5623 -0.4612 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0407 -1.2379 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4316 0.5630 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9923 1.3191 1.1304 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7279 0.7295 -0.2621 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5062 1.2672 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 -0.9487 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2836 -1.5375 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0542 -1.1245 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4346 -2.0244 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1301 1.6745 -0.2223 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