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
1.8399 1.0721 0.1713 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7728 -0.2806 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8115 -0.8661 0.8199 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5658 -1.1061 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5907 -0.3238 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1661 -0.6131 -1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0687 0.7849 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5195 1.0653 1.6816 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1532 1.5686 0.2059 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7107 1.4292 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8255 -1.9218 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3396 -1.6110 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7981 -1.4270 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0072 -0.0529 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5625 2.2824 0.8051 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