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
-1.6710 1.2311 -0.5219 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8285 -0.1150 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9955 -0.5807 -0.2245 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7321 -1.0616 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5996 -0.4089 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4789 -0.8677 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9349 0.6978 0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0613 1.0904 1.7082 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1591 1.3396 0.8998 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4263 1.8640 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8184 -1.5043 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7621 -1.8945 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2524 -1.6863 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4853 -0.4300 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2622 2.3263 1.1195 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