5-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-5-methylhex-1-yn-3-ol

C32H48O2Si — CID 87193201

About 5-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-5-methylhex-1-yn-3-ol

5-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-5-methylhex-1-yn-3-ol (PubChem CID 87193201) has the molecular formula C32H48O2Si and a molecular weight of 492.82 g/mol. Its IUPAC name is 5-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-5-methylhex-1-yn-3-ol.

Molecular Properties

• Compound Name: 5-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-5-methylhex-1-yn-3-ol
• PubChem CID: 87193201
• Molecular Formula: C32H48O2Si
• Molecular Weight: 492.82 g/mol
• Exact Mass: 492.34
• IUPAC Name: 5-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-5-methylhex-1-yn-3-ol
• SMILES: C#CC(O)CC(C)(C)c1ccc(C(CC)(CC)c2ccc(O[Si](C)(C)C(C)(C)C)c(C)c2)cc1C
• InChI: InChI=1S/C32H48O2Si/c1-13-27(33)22-31(9,10)28-18-16-25(20-23(28)4)32(14-2,15-3)26-17-19-29(24(5)21-26)34-35(11,12)30(6,7)8/h1,16-21,27,33H,14-15,22H2,2-12H3
• InChIKey: AQQXAKZEBGGXSI-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.82
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-5-methylhex-1-yn-3-ol?

The IUPAC name of 5-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-5-methylhex-1-yn-3-ol (CID 87193201) is 5-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-5-methylhex-1-yn-3-ol.

What is the SMILES notation for 5-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-5-methylhex-1-yn-3-ol?

The canonical SMILES for 5-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-5-methylhex-1-yn-3-ol is C#CC(O)CC(C)(C)c1ccc(C(CC)(CC)c2ccc(O[Si](C)(C)C(C)(C)C)c(C)c2)cc1C.

What is the InChIKey of 5-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-5-methylhex-1-yn-3-ol?

The InChIKey is AQQXAKZEBGGXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O2Si/c1-13-27(33)22-31(9,10)28-18-16-25(20-23(28)4)32(14-2,15-3)26-17-19-29(24(5)21-26)34-35(11,12)30(6,7)8/h1,16-21,27,33H,14-15,22H2,2-12H3.

What are the key properties of 5-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-5-methylhex-1-yn-3-ol?

5-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-5-methylhex-1-yn-3-ol has a molecular weight of 492.82 g/mol, XLogP of 8.46, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-5-methylhex-1-yn-3-ol is sourced from PubChem (CID 87193201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).