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
1.8928 0.9199 -0.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7497 -0.2537 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7554 -0.7100 1.1277 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4809 -1.0282 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6071 -0.3988 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2151 -1.0097 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0389 0.9433 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5144 1.6063 1.1511 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0779 1.5843 -0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7811 1.4108 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1964 -1.0545 1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6015 -2.0651 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8851 -2.0159 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0204 -0.5265 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0989 2.5978 -0.4744 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