4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-3-carboxylic acid

C14H19BO5S — CID 170801030

About 4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-3-carboxylic acid

4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-3-carboxylic acid (PubChem CID 170801030) has the molecular formula C14H19BO5S and a molecular weight of 310.18 g/mol. Its IUPAC name is 4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-3-carboxylic acid
• PubChem CID: 170801030
• Molecular Formula: C14H19BO5S
• Molecular Weight: 310.18 g/mol
• Exact Mass: 310.10
• IUPAC Name: 4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-3-carboxylic acid
• SMILES: CC1(C)OB(C(=Cc2cscc2C(=O)O)CO)OC1(C)C
• InChI: InChI=1S/C14H19BO5S/c1-13(2)14(3,4)20-15(19-13)10(6-16)5-9-7-21-8-11(9)12(17)18/h5,7-8,16H,6H2,1-4H3,(H,17,18)
• InChIKey: KUUSQAIGZOJJLG-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.18
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-3-carboxylic acid?

The IUPAC name of 4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-3-carboxylic acid (CID 170801030) is 4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-3-carboxylic acid.

What is the SMILES notation for 4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-3-carboxylic acid?

The canonical SMILES for 4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-3-carboxylic acid is CC1(C)OB(C(=Cc2cscc2C(=O)O)CO)OC1(C)C.

What is the InChIKey of 4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-3-carboxylic acid?

The InChIKey is KUUSQAIGZOJJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BO5S/c1-13(2)14(3,4)20-15(19-13)10(6-16)5-9-7-21-8-11(9)12(17)18/h5,7-8,16H,6H2,1-4H3,(H,17,18).

What are the key properties of 4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-3-carboxylic acid?

4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-3-carboxylic acid has a molecular weight of 310.18 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 170801030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).