2-[4-[(E)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[4-(2-hydroxyethyl)phenyl]oct-4-enyl]phenyl]ethanol

C36H60O4Si2 — CID 101142293

About 2-[4-[(E)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[4-(2-hydroxyethyl)phenyl]oct-4-enyl]phenyl]ethanol

2-[4-[(E)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[4-(2-hydroxyethyl)phenyl]oct-4-enyl]phenyl]ethanol (PubChem CID 101142293) has the molecular formula C36H60O4Si2 and a molecular weight of 613.04 g/mol. Its IUPAC name is 2-[4-[(E)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[4-(2-hydroxyethyl)phenyl]oct-4-enyl]phenyl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[(E)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[4-(2-hydroxyethyl)phenyl]oct-4-enyl]phenyl]ethanol
• PubChem CID: 101142293
• Molecular Formula: C36H60O4Si2
• Molecular Weight: 613.04 g/mol
• Exact Mass: 612.40
• IUPAC Name: 2-[4-[(E)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[4-(2-hydroxyethyl)phenyl]oct-4-enyl]phenyl]ethanol
• SMILES: CC(C)(C)[Si](C)(C)OC(CC/C=C/CCC(O[Si](C)(C)C(C)(C)C)c1ccc(CCO)cc1)c1ccc(CCO)cc1
• InChI: InChI=1S/C36H60O4Si2/c1-35(2,3)41(7,8)39-33(31-21-17-29(18-22-31)25-27-37)15-13-11-12-14-16-34(40-42(9,10)36(4,5)6)32-23-19-30(20-24-32)26-28-38/h11-12,17-24,33-34,37-38H,13-16,25-28H2,1-10H3/b12-11+
• InChIKey: HQPPYDUCLBFVJG-VAWYXSNFSA-N
• XLogP: 9.70
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.04
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[4-(2-hydroxyethyl)phenyl]oct-4-enyl]phenyl]ethanol?

The IUPAC name of 2-[4-[(E)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[4-(2-hydroxyethyl)phenyl]oct-4-enyl]phenyl]ethanol (CID 101142293) is 2-[4-[(E)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[4-(2-hydroxyethyl)phenyl]oct-4-enyl]phenyl]ethanol.

What is the SMILES notation for 2-[4-[(E)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[4-(2-hydroxyethyl)phenyl]oct-4-enyl]phenyl]ethanol?

The canonical SMILES for 2-[4-[(E)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[4-(2-hydroxyethyl)phenyl]oct-4-enyl]phenyl]ethanol is CC(C)(C)[Si](C)(C)OC(CC/C=C/CCC(O[Si](C)(C)C(C)(C)C)c1ccc(CCO)cc1)c1ccc(CCO)cc1.

What is the InChIKey of 2-[4-[(E)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[4-(2-hydroxyethyl)phenyl]oct-4-enyl]phenyl]ethanol?

The InChIKey is HQPPYDUCLBFVJG-VAWYXSNFSA-N. The full InChI is InChI=1S/C36H60O4Si2/c1-35(2,3)41(7,8)39-33(31-21-17-29(18-22-31)25-27-37)15-13-11-12-14-16-34(40-42(9,10)36(4,5)6)32-23-19-30(20-24-32)26-28-38/h11-12,17-24,33-34,37-38H,13-16,25-28H2,1-10H3/b12-11+.

What are the key properties of 2-[4-[(E)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[4-(2-hydroxyethyl)phenyl]oct-4-enyl]phenyl]ethanol?

2-[4-[(E)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[4-(2-hydroxyethyl)phenyl]oct-4-enyl]phenyl]ethanol has a molecular weight of 613.04 g/mol, XLogP of 9.70, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-8-[4-(2-hydroxyethyl)phenyl]oct-4-enyl]phenyl]ethanol is sourced from PubChem (CID 101142293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).