2-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-2,4,6-trien-1-one

C17H25BO4 — CID 170534232

About 2-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-2,4,6-trien-1-one

2-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-2,4,6-trien-1-one (PubChem CID 170534232) has the molecular formula C17H25BO4 and a molecular weight of 304.20 g/mol. Its IUPAC name is 2-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

• Compound Name: 2-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-2,4,6-trien-1-one
• PubChem CID: 170534232
• Molecular Formula: C17H25BO4
• Molecular Weight: 304.20 g/mol
• Exact Mass: 304.18
• IUPAC Name: 2-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-2,4,6-trien-1-one
• SMILES: CCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)ccc1=O
• InChI: InChI=1S/C17H25BO4/c1-6-7-12-20-15-11-9-13(8-10-14(15)19)18-21-16(2,3)17(4,5)22-18/h8-11H,6-7,12H2,1-5H3
• InChIKey: FGKGOQMPYXBJNT-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.20
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-2,4,6-trien-1-one?

The IUPAC name of 2-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-2,4,6-trien-1-one (CID 170534232) is 2-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-2,4,6-trien-1-one.

What is the SMILES notation for 2-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-2,4,6-trien-1-one?

The canonical SMILES for 2-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-2,4,6-trien-1-one is CCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)ccc1=O.

What is the InChIKey of 2-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-2,4,6-trien-1-one?

The InChIKey is FGKGOQMPYXBJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO4/c1-6-7-12-20-15-11-9-13(8-10-14(15)19)18-21-16(2,3)17(4,5)22-18/h8-11H,6-7,12H2,1-5H3.

What are the key properties of 2-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-2,4,6-trien-1-one?

2-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 304.20 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 170534232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).