2-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione

C33H47BO9 — CID 58479291

About 2-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione

2-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione (PubChem CID 58479291) has the molecular formula C33H47BO9 and a molecular weight of 598.54 g/mol. Its IUPAC name is 2-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione
• PubChem CID: 58479291
• Molecular Formula: C33H47BO9
• Molecular Weight: 598.54 g/mol
• Exact Mass: 598.33
• IUPAC Name: 2-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione
• SMILES: CC1(C)OB(c2ccc(OCCCCCC(=O)CCOCCOCCCC(=O)CCC3C(=O)C=CC3=O)cc2)OC1(C)C
• InChI: InChI=1S/C33H47BO9/c1-32(2)33(3,4)43-34(42-32)25-11-14-28(15-12-25)41-21-7-5-6-9-27(36)19-22-40-24-23-39-20-8-10-26(35)13-16-29-30(37)17-18-31(29)38/h11-12,14-15,17-18,29H,5-10,13,16,19-24H2,1-4H3
• InChIKey: CDDUFEYLDHIZKA-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.54
LogP ≤ 5	4.37
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione?

The IUPAC name of 2-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione (CID 58479291) is 2-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione.

What is the SMILES notation for 2-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione?

The canonical SMILES for 2-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione is CC1(C)OB(c2ccc(OCCCCCC(=O)CCOCCOCCCC(=O)CCC3C(=O)C=CC3=O)cc2)OC1(C)C.

What is the InChIKey of 2-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione?

The InChIKey is CDDUFEYLDHIZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47BO9/c1-32(2)33(3,4)43-34(42-32)25-11-14-28(15-12-25)41-21-7-5-6-9-27(36)19-22-40-24-23-39-20-8-10-26(35)13-16-29-30(37)17-18-31(29)38/h11-12,14-15,17-18,29H,5-10,13,16,19-24H2,1-4H3.

What are the key properties of 2-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione?

2-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione has a molecular weight of 598.54 g/mol, XLogP of 4.37, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 58479291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).