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
1.3886 1.3006 0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6680 0.2993 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7995 0.2417 -0.7786 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6796 -0.7436 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6104 -0.5743 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1123 -1.5090 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3312 0.6701 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4336 0.8368 0.4655 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8355 1.6886 -0.9481 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1480 1.5587 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5941 -0.7060 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1121 -1.7352 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6052 -2.4559 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0545 -1.3919 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4072 2.5201 -1.0178 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