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
-2.5689 -0.1583 0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8432 -0.5416 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5384 -1.1083 -1.5394 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4253 -0.4130 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4390 0.2104 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0361 0.6743 1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8783 0.3127 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2821 -0.1167 -1.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7216 0.8896 0.6609 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2584 -0.7680 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0489 -1.4785 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2534 0.0737 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9457 0.6757 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8054 1.1221 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7198 0.6257 0.6154 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