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
2.7065 0.0131 -0.6566 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7814 0.7822 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1588 1.3274 1.1172 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4018 1.0097 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4838 -0.1790 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0391 -1.3601 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8791 0.0107 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3574 1.1282 -1.0035 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7751 -1.0417 -0.5746 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6291 -0.1887 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4196 1.3142 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0674 1.7910 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7676 -2.1792 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0004 -1.5134 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7280 -0.9143 -0.2055 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