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
2.2887 -0.4935 -0.5537 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5970 0.6979 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7526 1.7049 -1.1710 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6217 0.8594 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4892 -0.0838 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7821 -1.0058 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2739 -0.0660 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0750 0.7859 -1.6917 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2832 -0.9767 -1.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0847 -0.4618 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2695 1.9064 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1346 0.6059 1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2266 -1.0769 2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5809 -1.7047 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0379 -0.6911 -1.6341 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