tert-butyl 2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-enyl]furan-3-carboxylate

C21H33BO5 — CID 166439798

About tert-butyl 2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-enyl]furan-3-carboxylate

tert-butyl 2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-enyl]furan-3-carboxylate (PubChem CID 166439798) has the molecular formula C21H33BO5 and a molecular weight of 376.30 g/mol. Its IUPAC name is tert-butyl 2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-enyl]furan-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-enyl]furan-3-carboxylate
• PubChem CID: 166439798
• Molecular Formula: C21H33BO5
• Molecular Weight: 376.30 g/mol
• Exact Mass: 376.24
• IUPAC Name: tert-butyl 2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-enyl]furan-3-carboxylate
• SMILES: CCC/C=C(\B1OC(C)(C)C(C)(C)O1)c1cc(C(=O)OC(C)(C)C)c(C)o1
• InChI: InChI=1S/C21H33BO5/c1-10-11-12-16(22-26-20(6,7)21(8,9)27-22)17-13-15(14(2)24-17)18(23)25-19(3,4)5/h12-13H,10-11H2,1-9H3/b16-12-
• InChIKey: KRHYZKUCIWTASF-VBKFSLOCSA-N
• XLogP: 5.36
• TPSA: 57.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.30
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
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 tert-butyl 2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-enyl]furan-3-carboxylate?

The IUPAC name of tert-butyl 2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-enyl]furan-3-carboxylate (CID 166439798) is tert-butyl 2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-enyl]furan-3-carboxylate.

What is the SMILES notation for tert-butyl 2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-enyl]furan-3-carboxylate?

The canonical SMILES for tert-butyl 2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-enyl]furan-3-carboxylate is CCC/C=C(\B1OC(C)(C)C(C)(C)O1)c1cc(C(=O)OC(C)(C)C)c(C)o1.

What is the InChIKey of tert-butyl 2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-enyl]furan-3-carboxylate?

The InChIKey is KRHYZKUCIWTASF-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H33BO5/c1-10-11-12-16(22-26-20(6,7)21(8,9)27-22)17-13-15(14(2)24-17)18(23)25-19(3,4)5/h12-13H,10-11H2,1-9H3/b16-12-.

What are the key properties of tert-butyl 2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-enyl]furan-3-carboxylate?

tert-butyl 2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-enyl]furan-3-carboxylate has a molecular weight of 376.30 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-methyl-5-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-enyl]furan-3-carboxylate is sourced from PubChem (CID 166439798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).