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
1.6500 1.0158 0.9638 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8788 0.1203 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0591 0.0085 -0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8134 -0.7117 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5103 -0.4471 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1656 -1.4350 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1156 0.8791 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5233 1.8519 -0.6360 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3504 1.1429 0.4905 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3209 1.7833 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7624 -0.5024 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0748 -1.7866 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1317 -1.3004 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7530 -2.4369 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0094 1.8180 0.0848 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