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
2.0610 1.5421 -0.7785 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7766 0.3732 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4955 -0.6318 -0.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6612 0.2948 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5392 -0.3429 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0113 -1.4282 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2104 0.2123 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7912 1.2692 -1.3973 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3432 -0.3614 -1.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9310 1.6450 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4185 1.2988 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0419 -0.3076 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5063 -1.8367 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8917 -1.9409 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0922 0.2140 -1.7511 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