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
2.9423 0.1585 -0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6238 -0.0374 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3358 -0.1085 1.4470 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5890 -0.1591 -0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7684 -0.3651 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4852 -1.4357 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3760 0.6293 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5149 0.5208 1.0902 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6547 1.7879 0.9502 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6817 0.3619 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5637 0.7716 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8067 -0.9908 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4802 -1.5805 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0930 -2.2090 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1704 2.6559 1.1102 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