bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate

C24H51BO11 — CID 58795151

About bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate

bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate (PubChem CID 58795151) has the molecular formula C24H51BO11 and a molecular weight of 526.47 g/mol. Its IUPAC name is bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate.

Molecular Properties

• Compound Name: bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate
• PubChem CID: 58795151
• Molecular Formula: C24H51BO11
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.35
• IUPAC Name: bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate
• SMILES: CC(O)COC(C)COC(C)COB(OCC(C)OCCCO)OCC(C)OCC(C)OCC(C)O
• InChI: InChI=1S/C24H51BO11/c1-18(27)11-30-20(3)13-32-23(6)16-35-25(34-15-22(5)29-10-8-9-26)36-17-24(7)33-14-21(4)31-12-19(2)28/h18-24,26-28H,8-17H2,1-7H3
• InChIKey: REGYLYHEBIVZDQ-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 134.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate?

The IUPAC name of bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate (CID 58795151) is bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate.

What is the SMILES notation for bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate?

The canonical SMILES for bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate is CC(O)COC(C)COC(C)COB(OCC(C)OCCCO)OCC(C)OCC(C)OCC(C)O.

What is the InChIKey of bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate?

The InChIKey is REGYLYHEBIVZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51BO11/c1-18(27)11-30-20(3)13-32-23(6)16-35-25(34-15-22(5)29-10-8-9-26)36-17-24(7)33-14-21(4)31-12-19(2)28/h18-24,26-28H,8-17H2,1-7H3.

What are the key properties of bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate?

bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate has a molecular weight of 526.47 g/mol, XLogP of 1.19, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-[2-(2-hydroxypropoxy)propoxy]propyl] 2-(3-hydroxypropoxy)propyl borate is sourced from PubChem (CID 58795151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).