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
1.2198 1.2855 -0.7109 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4252 0.8511 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3445 1.3659 1.2727 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6091 -0.2047 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4351 -0.7338 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4376 -2.0066 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4662 0.1335 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3707 -0.2807 -0.9857 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4872 1.4827 0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8903 1.8315 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1247 0.1739 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2924 -1.0081 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2066 -2.3821 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3295 -2.6701 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8322 2.1621 -0.5758 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