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
-2.6935 -1.4275 0.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 -0.2890 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4486 0.7909 0.3279 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4357 -0.5705 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5180 0.5253 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2706 1.7949 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9448 0.0901 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8500 0.9560 0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3133 -1.2350 0.1880 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6857 -1.3268 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1787 -1.1584 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2298 -1.3021 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7168 2.1930 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0853 2.5279 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2574 -1.5687 0.3253 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