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
3.0525 0.2438 0.3374 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7261 0.2714 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3770 1.0700 -0.9658 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7296 -0.6422 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6047 -0.4204 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2032 -1.4405 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2560 0.8774 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7087 1.8581 0.6215 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5103 1.0545 -0.5003 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5727 1.1165 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7278 -0.4368 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1042 -1.6678 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7562 -2.4219 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1811 -1.3278 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0695 1.8658 -0.2809 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