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
1.7072 -1.0451 0.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4419 0.1422 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1788 0.5674 1.8838 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2623 0.9540 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5270 0.3643 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6882 1.0477 -1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1212 -0.9562 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8055 -1.4884 -1.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9726 -1.7058 0.8142 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6981 -1.3315 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3884 0.9830 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5262 2.0129 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2624 2.0237 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2658 0.6629 -2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7834 -2.2312 1.1750 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