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
1.8054 1.1049 0.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8221 0.1403 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8926 -0.0085 -1.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6849 -0.7247 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5203 -0.4943 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0428 -1.4619 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1824 0.7984 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7516 1.7882 -0.6402 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3373 1.0422 0.7697 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4739 1.8612 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4340 -0.4675 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0008 -1.7884 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5817 -2.4328 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9379 -1.3364 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7596 1.9793 0.8193 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