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
2.8525 0.5993 0.4112 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4954 0.4153 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9821 1.0325 1.5967 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7642 -0.4878 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 -0.5857 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1459 -1.7723 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5548 0.5565 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7553 0.4179 0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0501 1.7975 -0.2209 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3884 1.3822 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2168 -1.4920 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7969 -0.0313 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4778 -2.6202 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1927 -1.8485 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6425 2.6367 -0.2274 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