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
1.6247 1.0631 0.8842 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8742 -0.0224 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0700 -0.3210 -0.1863 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8259 -0.8601 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 -0.4505 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3369 -1.2985 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0499 0.8707 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2965 1.6866 -1.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3445 1.2396 -0.2321 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2034 1.9132 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9942 -0.8154 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0042 -1.8957 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0332 -2.2987 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3652 -1.0338 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6349 2.2229 -0.1650 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