tert-butyl-[(3Z,5S)-2-ethyl-5-[(4-methoxyphenyl)methoxy]octa-3,7-dienoxy]-diphenylsilane

C34H44O3Si — CID 71726043

About tert-butyl-[(3Z,5S)-2-ethyl-5-[(4-methoxyphenyl)methoxy]octa-3,7-dienoxy]-diphenylsilane

tert-butyl-[(3Z,5S)-2-ethyl-5-[(4-methoxyphenyl)methoxy]octa-3,7-dienoxy]-diphenylsilane (PubChem CID 71726043) has the molecular formula C34H44O3Si and a molecular weight of 528.81 g/mol. Its IUPAC name is tert-butyl-[(3Z,5S)-2-ethyl-5-[(4-methoxyphenyl)methoxy]octa-3,7-dienoxy]-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(3Z,5S)-2-ethyl-5-[(4-methoxyphenyl)methoxy]octa-3,7-dienoxy]-diphenylsilane
• PubChem CID: 71726043
• Molecular Formula: C34H44O3Si
• Molecular Weight: 528.81 g/mol
• Exact Mass: 528.31
• IUPAC Name: tert-butyl-[(3Z,5S)-2-ethyl-5-[(4-methoxyphenyl)methoxy]octa-3,7-dienoxy]-diphenylsilane
• SMILES: C=CC[C@@H](/C=C\C(CC)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccc(OC)cc1
• InChI: InChI=1S/C34H44O3Si/c1-7-15-31(36-26-29-21-23-30(35-6)24-22-29)25-20-28(8-2)27-37-38(34(3,4)5,32-16-11-9-12-17-32)33-18-13-10-14-19-33/h7,9-14,16-25,28,31H,1,8,15,26-27H2,2-6H3/b25-20-/t28?,31-/m0/s1
• InChIKey: WWQIIQHOSJGMDE-KKVVVOLHSA-N
• XLogP: 7.32
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.81
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 tert-butyl-[(3Z,5S)-2-ethyl-5-[(4-methoxyphenyl)methoxy]octa-3,7-dienoxy]-diphenylsilane?

The IUPAC name of tert-butyl-[(3Z,5S)-2-ethyl-5-[(4-methoxyphenyl)methoxy]octa-3,7-dienoxy]-diphenylsilane (CID 71726043) is tert-butyl-[(3Z,5S)-2-ethyl-5-[(4-methoxyphenyl)methoxy]octa-3,7-dienoxy]-diphenylsilane.

What is the SMILES notation for tert-butyl-[(3Z,5S)-2-ethyl-5-[(4-methoxyphenyl)methoxy]octa-3,7-dienoxy]-diphenylsilane?

The canonical SMILES for tert-butyl-[(3Z,5S)-2-ethyl-5-[(4-methoxyphenyl)methoxy]octa-3,7-dienoxy]-diphenylsilane is C=CC[C@@H](/C=C\C(CC)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccc(OC)cc1.

What is the InChIKey of tert-butyl-[(3Z,5S)-2-ethyl-5-[(4-methoxyphenyl)methoxy]octa-3,7-dienoxy]-diphenylsilane?

The InChIKey is WWQIIQHOSJGMDE-KKVVVOLHSA-N. The full InChI is InChI=1S/C34H44O3Si/c1-7-15-31(36-26-29-21-23-30(35-6)24-22-29)25-20-28(8-2)27-37-38(34(3,4)5,32-16-11-9-12-17-32)33-18-13-10-14-19-33/h7,9-14,16-25,28,31H,1,8,15,26-27H2,2-6H3/b25-20-/t28?,31-/m0/s1.

What are the key properties of tert-butyl-[(3Z,5S)-2-ethyl-5-[(4-methoxyphenyl)methoxy]octa-3,7-dienoxy]-diphenylsilane?

tert-butyl-[(3Z,5S)-2-ethyl-5-[(4-methoxyphenyl)methoxy]octa-3,7-dienoxy]-diphenylsilane has a molecular weight of 528.81 g/mol, XLogP of 7.32, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(3Z,5S)-2-ethyl-5-[(4-methoxyphenyl)methoxy]octa-3,7-dienoxy]-diphenylsilane is sourced from PubChem (CID 71726043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).