butyl (3R,5S,6E,9Z)-11-[tert-butyl(diphenyl)silyl]oxy-9-methyl-3,5-bis(trimethylsilyloxy)undeca-6,9-dienoate

C38H62O5Si3 — CID 11365944

About butyl (3R,5S,6E,9Z)-11-[tert-butyl(diphenyl)silyl]oxy-9-methyl-3,5-bis(trimethylsilyloxy)undeca-6,9-dienoate

butyl (3R,5S,6E,9Z)-11-[tert-butyl(diphenyl)silyl]oxy-9-methyl-3,5-bis(trimethylsilyloxy)undeca-6,9-dienoate (PubChem CID 11365944) has the molecular formula C38H62O5Si3 and a molecular weight of 683.17 g/mol. Its IUPAC name is butyl (3R,5S,6E,9Z)-11-[tert-butyl(diphenyl)silyl]oxy-9-methyl-3,5-bis(trimethylsilyloxy)undeca-6,9-dienoate.

Molecular Properties

• Compound Name: butyl (3R,5S,6E,9Z)-11-[tert-butyl(diphenyl)silyl]oxy-9-methyl-3,5-bis(trimethylsilyloxy)undeca-6,9-dienoate
• PubChem CID: 11365944
• Molecular Formula: C38H62O5Si3
• Molecular Weight: 683.17 g/mol
• Exact Mass: 682.39
• IUPAC Name: butyl (3R,5S,6E,9Z)-11-[tert-butyl(diphenyl)silyl]oxy-9-methyl-3,5-bis(trimethylsilyloxy)undeca-6,9-dienoate
• SMILES: CCCCOC(=O)C[C@@H](C[C@@H](/C=C/C/C(C)=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C
• InChI: InChI=1S/C38H62O5Si3/c1-12-13-28-40-37(39)31-34(43-45(9,10)11)30-33(42-44(6,7)8)22-20-21-32(2)27-29-41-46(38(3,4)5,35-23-16-14-17-24-35)36-25-18-15-19-26-36/h14-20,22-27,33-34H,12-13,21,28-31H2,1-11H3/b22-20+,32-27-/t33-,34-/m1/s1
• InChIKey: KJLYUUYNUGPKBH-SULWPCQHSA-N
• XLogP: 9.02
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.17
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (3R,5S,6E,9Z)-11-[tert-butyl(diphenyl)silyl]oxy-9-methyl-3,5-bis(trimethylsilyloxy)undeca-6,9-dienoate?

The IUPAC name of butyl (3R,5S,6E,9Z)-11-[tert-butyl(diphenyl)silyl]oxy-9-methyl-3,5-bis(trimethylsilyloxy)undeca-6,9-dienoate (CID 11365944) is butyl (3R,5S,6E,9Z)-11-[tert-butyl(diphenyl)silyl]oxy-9-methyl-3,5-bis(trimethylsilyloxy)undeca-6,9-dienoate.

What is the SMILES notation for butyl (3R,5S,6E,9Z)-11-[tert-butyl(diphenyl)silyl]oxy-9-methyl-3,5-bis(trimethylsilyloxy)undeca-6,9-dienoate?

The canonical SMILES for butyl (3R,5S,6E,9Z)-11-[tert-butyl(diphenyl)silyl]oxy-9-methyl-3,5-bis(trimethylsilyloxy)undeca-6,9-dienoate is CCCCOC(=O)C[C@@H](C[C@@H](/C=C/C/C(C)=C\CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C.

What is the InChIKey of butyl (3R,5S,6E,9Z)-11-[tert-butyl(diphenyl)silyl]oxy-9-methyl-3,5-bis(trimethylsilyloxy)undeca-6,9-dienoate?

The InChIKey is KJLYUUYNUGPKBH-SULWPCQHSA-N. The full InChI is InChI=1S/C38H62O5Si3/c1-12-13-28-40-37(39)31-34(43-45(9,10)11)30-33(42-44(6,7)8)22-20-21-32(2)27-29-41-46(38(3,4)5,35-23-16-14-17-24-35)36-25-18-15-19-26-36/h14-20,22-27,33-34H,12-13,21,28-31H2,1-11H3/b22-20+,32-27-/t33-,34-/m1/s1.

What are the key properties of butyl (3R,5S,6E,9Z)-11-[tert-butyl(diphenyl)silyl]oxy-9-methyl-3,5-bis(trimethylsilyloxy)undeca-6,9-dienoate?

butyl (3R,5S,6E,9Z)-11-[tert-butyl(diphenyl)silyl]oxy-9-methyl-3,5-bis(trimethylsilyloxy)undeca-6,9-dienoate has a molecular weight of 683.17 g/mol, XLogP of 9.02, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (3R,5S,6E,9Z)-11-[tert-butyl(diphenyl)silyl]oxy-9-methyl-3,5-bis(trimethylsilyloxy)undeca-6,9-dienoate is sourced from PubChem (CID 11365944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).