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
-0.3601 -2.3543 0.9487 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7119 -1.0214 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6849 -0.5482 2.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1096 -0.1461 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0065 0.8171 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2416 2.1023 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2931 0.3434 -0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1852 1.1773 -1.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6221 -1.0081 -0.9156 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5509 -3.0666 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0430 0.4278 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3210 -0.7004 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1988 2.4776 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5365 2.7929 -0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 -1.2932 -1.0013 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