2-methyl-3-[4-[2-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]propan-1-ol

C28H38O6 — CID 161230478

About 2-methyl-3-[4-[2-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]propan-1-ol

2-methyl-3-[4-[2-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]propan-1-ol (PubChem CID 161230478) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is 2-methyl-3-[4-[2-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]propan-1-ol.

Molecular Properties

• Compound Name: 2-methyl-3-[4-[2-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]propan-1-ol
• PubChem CID: 161230478
• Molecular Formula: C28H38O6
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.27
• IUPAC Name: 2-methyl-3-[4-[2-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]propan-1-ol
• SMILES: C#CCOCCOCCOCCOc1ccc(C(C)(C)c2ccc(OCC(C)CO)cc2)cc1
• InChI: InChI=1S/C28H38O6/c1-5-14-30-15-16-31-17-18-32-19-20-33-26-10-6-24(7-11-26)28(3,4)25-8-12-27(13-9-25)34-22-23(2)21-29/h1,6-13,23,29H,14-22H2,2-4H3
• InChIKey: AMRURARVKLUYHP-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[2-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]propan-1-ol?

The IUPAC name of 2-methyl-3-[4-[2-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]propan-1-ol (CID 161230478) is 2-methyl-3-[4-[2-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]propan-1-ol.

What is the SMILES notation for 2-methyl-3-[4-[2-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]propan-1-ol?

The canonical SMILES for 2-methyl-3-[4-[2-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]propan-1-ol is C#CCOCCOCCOCCOc1ccc(C(C)(C)c2ccc(OCC(C)CO)cc2)cc1.

What is the InChIKey of 2-methyl-3-[4-[2-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]propan-1-ol?

The InChIKey is AMRURARVKLUYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O6/c1-5-14-30-15-16-31-17-18-32-19-20-33-26-10-6-24(7-11-26)28(3,4)25-8-12-27(13-9-25)34-22-23(2)21-29/h1,6-13,23,29H,14-22H2,2-4H3.

What are the key properties of 2-methyl-3-[4-[2-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]propan-1-ol?

2-methyl-3-[4-[2-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]propan-1-ol has a molecular weight of 470.61 g/mol, XLogP of 4.08, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[4-[2-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]propan-1-ol is sourced from PubChem (CID 161230478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).