2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate

C26H46O10S — CID 101340597

About 2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate

2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate (PubChem CID 101340597) has the molecular formula C26H46O10S and a molecular weight of 550.71 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
• PubChem CID: 101340597
• Molecular Formula: C26H46O10S
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.28
• IUPAC Name: 2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
• SMILES: CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOS(=O)(=O)O)cc1
• InChI: InChI=1S/C26H46O10S/c1-25(2,3)22-26(4,5)23-6-8-24(9-7-23)35-20-18-33-16-14-31-12-10-30-11-13-32-15-17-34-19-21-36-37(27,28)29/h6-9H,10-22H2,1-5H3,(H,27,28,29)
• InChIKey: SRCMKAPGNQZHIJ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 118.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate?

The IUPAC name of 2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate (CID 101340597) is 2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate is CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOS(=O)(=O)O)cc1.

What is the InChIKey of 2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate?

The InChIKey is SRCMKAPGNQZHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O10S/c1-25(2,3)22-26(4,5)23-6-8-24(9-7-23)35-20-18-33-16-14-31-12-10-30-11-13-32-15-17-34-19-21-36-37(27,28)29/h6-9H,10-22H2,1-5H3,(H,27,28,29).

What are the key properties of 2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate?

2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate has a molecular weight of 550.71 g/mol, XLogP of 3.68, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate is sourced from PubChem (CID 101340597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).