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
1.4749 1.3265 0.5685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7205 0.0288 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9179 -0.2960 -0.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6811 -0.9663 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6861 -0.4696 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3985 -1.0949 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2879 0.6510 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4322 1.0312 -0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5468 1.2963 -1.4854 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0283 2.0995 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8566 -1.9028 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 -1.2615 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9848 -1.9470 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3960 -0.7505 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7071 2.2554 -1.7793 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