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
1.4654 0.5299 1.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7121 -0.1057 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 -0.2332 -0.5127 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5821 -0.6596 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7128 -0.4079 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4845 -1.4038 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1023 0.9678 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1683 1.2590 0.7515 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3000 2.0319 -0.2349 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2454 0.5454 1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5335 -0.1219 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6964 -1.7436 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4046 -1.1697 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2470 -2.4390 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6811 2.9503 -0.4856 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