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
2.8739 -1.0350 -0.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5832 -0.6456 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0340 -0.9905 -1.5031 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8560 0.1759 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5055 0.5068 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8757 1.7685 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4435 -0.5782 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0582 -1.7574 0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7470 -0.3157 -0.5322 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4667 -1.5542 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9006 -0.3734 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4184 1.1332 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1446 2.5338 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8686 2.0640 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4898 -0.9323 -0.1705 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