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
-2.7407 0.9766 -0.4522 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4577 0.6281 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8631 1.4429 0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7951 -0.6255 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5552 -0.6755 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8595 -1.6497 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5698 0.3344 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7104 0.2803 0.4331 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3190 1.3908 -0.9621 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8952 1.9786 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4307 -1.4640 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7116 -0.6934 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1152 -2.3955 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8225 -1.7396 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9424 2.2115 -0.9746 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