1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one

C31H53BO9 — CID 58473716

About 1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one

1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one (PubChem CID 58473716) has the molecular formula C31H53BO9 and a molecular weight of 580.57 g/mol. Its IUPAC name is 1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one.

Molecular Properties

• Compound Name: 1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one
• PubChem CID: 58473716
• Molecular Formula: C31H53BO9
• Molecular Weight: 580.57 g/mol
• Exact Mass: 580.38
• IUPAC Name: 1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one
• SMILES: CCCOCCOCCOCCOCCOCCC(=O)CCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
• InChI: InChI=1S/C31H53BO9/c1-6-16-34-19-21-36-23-25-38-26-24-37-22-20-35-18-15-28(33)10-8-7-9-17-39-29-13-11-27(12-14-29)32-40-30(2,3)31(4,5)41-32/h11-14H,6-10,15-26H2,1-5H3
• InChIKey: LKVZZIRRLHSDRG-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 90.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.57
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one?

The IUPAC name of 1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one (CID 58473716) is 1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one.

What is the SMILES notation for 1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one?

The canonical SMILES for 1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one is CCCOCCOCCOCCOCCOCCC(=O)CCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.

What is the InChIKey of 1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one?

The InChIKey is LKVZZIRRLHSDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53BO9/c1-6-16-34-19-21-36-23-25-38-26-24-37-22-20-35-18-15-28(33)10-8-7-9-17-39-29-13-11-27(12-14-29)32-40-30(2,3)31(4,5)41-32/h11-14H,6-10,15-26H2,1-5H3.

What are the key properties of 1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one?

1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one has a molecular weight of 580.57 g/mol, XLogP of 4.38, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one is sourced from PubChem (CID 58473716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).