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
2.4145 1.6043 -0.4444 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3015 0.7980 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7272 0.6121 -1.5786 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 0.1283 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 -0.6719 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4599 -1.9604 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6312 -0.0381 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6477 -0.7189 -0.4907 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6865 1.3211 -0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0079 1.7863 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5284 -0.5333 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5421 0.8796 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4079 -2.4161 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3161 -2.5662 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4701 1.7751 -0.9123 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