2-trimethylsilylethyl 3-chloro-4,6-dimethyl-2-[(3E,7E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminododeca-3,7-dienyl]benzoate

C33H51ClN2O4Si — CID 173382289

About 2-trimethylsilylethyl 3-chloro-4,6-dimethyl-2-[(3E,7E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminododeca-3,7-dienyl]benzoate

2-trimethylsilylethyl 3-chloro-4,6-dimethyl-2-[(3E,7E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminododeca-3,7-dienyl]benzoate (PubChem CID 173382289) has the molecular formula C33H51ClN2O4Si and a molecular weight of 603.32 g/mol. Its IUPAC name is 2-trimethylsilylethyl 3-chloro-4,6-dimethyl-2-[(3E,7E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminododeca-3,7-dienyl]benzoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 3-chloro-4,6-dimethyl-2-[(3E,7E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminododeca-3,7-dienyl]benzoate
• PubChem CID: 173382289
• Molecular Formula: C33H51ClN2O4Si
• Molecular Weight: 603.32 g/mol
• Exact Mass: 602.33
• IUPAC Name: 2-trimethylsilylethyl 3-chloro-4,6-dimethyl-2-[(3E,7E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminododeca-3,7-dienyl]benzoate
• SMILES: CCCC/C=C/CC/C=C/C(Cc1c(Cl)c(C)cc(C)c1C(=O)OCC[Si](C)(C)C)=NOCC(=O)N1CCCCC1
• InChI: InChI=1S/C33H51ClN2O4Si/c1-7-8-9-10-11-12-13-15-18-28(35-40-25-30(37)36-19-16-14-17-20-36)24-29-31(26(2)23-27(3)32(29)34)33(38)39-21-22-41(4,5)6/h10-11,15,18,23H,7-9,12-14,16-17,19-22,24-25H2,1-6H3/b11-10+,18-15+,35-28?
• InChIKey: OIXSRTLBZXNQCV-QBXWNPCVSA-N
• XLogP: 8.46
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.32
LogP ≤ 5	8.46
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 3-chloro-4,6-dimethyl-2-[(3E,7E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminododeca-3,7-dienyl]benzoate?

The IUPAC name of 2-trimethylsilylethyl 3-chloro-4,6-dimethyl-2-[(3E,7E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminododeca-3,7-dienyl]benzoate (CID 173382289) is 2-trimethylsilylethyl 3-chloro-4,6-dimethyl-2-[(3E,7E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminododeca-3,7-dienyl]benzoate.

What is the SMILES notation for 2-trimethylsilylethyl 3-chloro-4,6-dimethyl-2-[(3E,7E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminododeca-3,7-dienyl]benzoate?

The canonical SMILES for 2-trimethylsilylethyl 3-chloro-4,6-dimethyl-2-[(3E,7E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminododeca-3,7-dienyl]benzoate is CCCC/C=C/CC/C=C/C(Cc1c(Cl)c(C)cc(C)c1C(=O)OCC[Si](C)(C)C)=NOCC(=O)N1CCCCC1.

What is the InChIKey of 2-trimethylsilylethyl 3-chloro-4,6-dimethyl-2-[(3E,7E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminododeca-3,7-dienyl]benzoate?

The InChIKey is OIXSRTLBZXNQCV-QBXWNPCVSA-N. The full InChI is InChI=1S/C33H51ClN2O4Si/c1-7-8-9-10-11-12-13-15-18-28(35-40-25-30(37)36-19-16-14-17-20-36)24-29-31(26(2)23-27(3)32(29)34)33(38)39-21-22-41(4,5)6/h10-11,15,18,23H,7-9,12-14,16-17,19-22,24-25H2,1-6H3/b11-10+,18-15+,35-28?.

What are the key properties of 2-trimethylsilylethyl 3-chloro-4,6-dimethyl-2-[(3E,7E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminododeca-3,7-dienyl]benzoate?

2-trimethylsilylethyl 3-chloro-4,6-dimethyl-2-[(3E,7E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminododeca-3,7-dienyl]benzoate has a molecular weight of 603.32 g/mol, XLogP of 8.46, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 3-chloro-4,6-dimethyl-2-[(3E,7E)-2-(2-oxo-2-piperidin-1-ylethoxy)iminododeca-3,7-dienyl]benzoate is sourced from PubChem (CID 173382289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).