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
2.5820 0.9149 -0.1371 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2682 0.8885 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7160 1.9966 -0.8300 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5281 -0.3741 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4271 -0.6638 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2830 -1.7789 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5116 0.2520 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2904 -0.0307 1.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7407 1.4433 -0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2552 1.6275 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0918 -0.2600 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1701 -1.2474 -0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4878 -2.5052 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9672 -2.0057 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6955 1.7430 -0.3195 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