(2,4-ditert-butyl-6-methylphenoxy)-ethoxyphosphane;3,9-dioctadecoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

C58H111O8P3 — CID 160957022

About (2,4-ditert-butyl-6-methylphenoxy)-ethoxyphosphane;3,9-dioctadecoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

(2,4-ditert-butyl-6-methylphenoxy)-ethoxyphosphane;3,9-dioctadecoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (PubChem CID 160957022) has the molecular formula C58H111O8P3 and a molecular weight of 1029.44 g/mol. Its IUPAC name is (2,4-ditert-butyl-6-methylphenoxy)-ethoxyphosphane;3,9-dioctadecoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.

Molecular Properties

• Compound Name: (2,4-ditert-butyl-6-methylphenoxy)-ethoxyphosphane;3,9-dioctadecoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
• PubChem CID: 160957022
• Molecular Formula: C58H111O8P3
• Molecular Weight: 1029.44 g/mol
• Exact Mass: 1028.75
• IUPAC Name: (2,4-ditert-butyl-6-methylphenoxy)-ethoxyphosphane;3,9-dioctadecoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
• SMILES: CCCCCCCCCCCCCCCCCCOP1OCC2(CO1)COP(OCCCCCCCCCCCCCCCCCC)OC2.CCOPOc1c(C)cc(C(C)(C)C)cc1C(C)(C)C
• InChI: InChI=1S/C41H82O6P2.C17H29O2P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-48-44-37-41(38-45-48)39-46-49(47-40-41)43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-9-18-20-19-15-12(2)10-13(16(3,4)5)11-14(15)17(6,7)8/h3-40H2,1-2H3;10-11,20H,9H2,1-8H3
• InChIKey: SWNDOHNTTPPICG-UHFFFAOYSA-N
• XLogP: 20.59
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.44
LogP ≤ 5	20.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butyl-6-methylphenoxy)-ethoxyphosphane;3,9-dioctadecoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?

The IUPAC name of (2,4-ditert-butyl-6-methylphenoxy)-ethoxyphosphane;3,9-dioctadecoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (CID 160957022) is (2,4-ditert-butyl-6-methylphenoxy)-ethoxyphosphane;3,9-dioctadecoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.

What is the SMILES notation for (2,4-ditert-butyl-6-methylphenoxy)-ethoxyphosphane;3,9-dioctadecoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?

The canonical SMILES for (2,4-ditert-butyl-6-methylphenoxy)-ethoxyphosphane;3,9-dioctadecoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is CCCCCCCCCCCCCCCCCCOP1OCC2(CO1)COP(OCCCCCCCCCCCCCCCCCC)OC2.CCOPOc1c(C)cc(C(C)(C)C)cc1C(C)(C)C.

What is the InChIKey of (2,4-ditert-butyl-6-methylphenoxy)-ethoxyphosphane;3,9-dioctadecoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?

The InChIKey is SWNDOHNTTPPICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82O6P2.C17H29O2P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-48-44-37-41(38-45-48)39-46-49(47-40-41)43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-9-18-20-19-15-12(2)10-13(16(3,4)5)11-14(15)17(6,7)8/h3-40H2,1-2H3;10-11,20H,9H2,1-8H3.

What are the key properties of (2,4-ditert-butyl-6-methylphenoxy)-ethoxyphosphane;3,9-dioctadecoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?

(2,4-ditert-butyl-6-methylphenoxy)-ethoxyphosphane;3,9-dioctadecoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane has a molecular weight of 1029.44 g/mol, XLogP of 20.59, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-ditert-butyl-6-methylphenoxy)-ethoxyphosphane;3,9-dioctadecoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is sourced from PubChem (CID 160957022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).