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
3.0116 0.6949 -0.1844 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6503 0.6041 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1243 1.5036 0.7665 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8971 -0.5488 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5361 -0.4992 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0496 -1.5010 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4044 0.5976 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9970 1.5967 -1.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7428 0.6037 -0.1429 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5646 1.4343 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3659 -1.4765 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9885 -0.5878 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4433 -2.3482 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1013 -1.5160 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3277 1.4425 -0.2124 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