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
2.4377 0.1754 1.1878 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6165 0.2477 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6974 1.2546 -0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6384 -0.8053 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7516 -0.4282 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4375 -1.1765 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3999 0.7418 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6027 1.0406 -0.2311 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7899 1.6075 -1.4272 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4211 0.4838 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7724 -0.9591 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8761 -1.7737 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4695 -0.9421 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9929 -2.0728 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0156 2.6064 -1.4595 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