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
2.6014 0.9482 -0.0968 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8085 -0.1544 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2584 -1.3020 -0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4439 0.0414 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5476 -0.1576 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1031 -0.4654 1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9769 -0.0140 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7874 -0.1868 0.9325 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4835 0.3031 -1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4064 0.8236 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2012 -0.6073 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3299 1.0820 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7753 -0.6212 2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9525 -0.5732 1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3283 0.8837 -1.3694 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