methyl 9-[2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-oct-1-enyl]cyclopenten-1-yl]nonanoate

C29H54O3Si — CID 11386048

About methyl 9-[2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-oct-1-enyl]cyclopenten-1-yl]nonanoate

methyl 9-[2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-oct-1-enyl]cyclopenten-1-yl]nonanoate (PubChem CID 11386048) has the molecular formula C29H54O3Si and a molecular weight of 478.83 g/mol. Its IUPAC name is methyl 9-[2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-oct-1-enyl]cyclopenten-1-yl]nonanoate.

Molecular Properties

• Compound Name: methyl 9-[2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-oct-1-enyl]cyclopenten-1-yl]nonanoate
• PubChem CID: 11386048
• Molecular Formula: C29H54O3Si
• Molecular Weight: 478.83 g/mol
• Exact Mass: 478.38
• IUPAC Name: methyl 9-[2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-oct-1-enyl]cyclopenten-1-yl]nonanoate
• SMILES: CCCCCC/C=C/C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCCCCCCC(=O)OC
• InChI: InChI=1S/C29H54O3Si/c1-8-9-10-11-14-17-20-25-23-24-27(32-33(6,7)29(2,3)4)26(25)21-18-15-12-13-16-19-22-28(30)31-5/h17,20,25H,8-16,18-19,21-24H2,1-7H3/b20-17+
• InChIKey: JAMUIIFIQKXSES-LVZFUZTISA-N
• XLogP: 9.49
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.83
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 methyl 9-[2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-oct-1-enyl]cyclopenten-1-yl]nonanoate?

The IUPAC name of methyl 9-[2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-oct-1-enyl]cyclopenten-1-yl]nonanoate (CID 11386048) is methyl 9-[2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-oct-1-enyl]cyclopenten-1-yl]nonanoate.

What is the SMILES notation for methyl 9-[2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-oct-1-enyl]cyclopenten-1-yl]nonanoate?

The canonical SMILES for methyl 9-[2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-oct-1-enyl]cyclopenten-1-yl]nonanoate is CCCCCC/C=C/C1CCC(O[Si](C)(C)C(C)(C)C)=C1CCCCCCCCC(=O)OC.

What is the InChIKey of methyl 9-[2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-oct-1-enyl]cyclopenten-1-yl]nonanoate?

The InChIKey is JAMUIIFIQKXSES-LVZFUZTISA-N. The full InChI is InChI=1S/C29H54O3Si/c1-8-9-10-11-14-17-20-25-23-24-27(32-33(6,7)29(2,3)4)26(25)21-18-15-12-13-16-19-22-28(30)31-5/h17,20,25H,8-16,18-19,21-24H2,1-7H3/b20-17+.

What are the key properties of methyl 9-[2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-oct-1-enyl]cyclopenten-1-yl]nonanoate?

methyl 9-[2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-oct-1-enyl]cyclopenten-1-yl]nonanoate has a molecular weight of 478.83 g/mol, XLogP of 9.49, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[2-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-oct-1-enyl]cyclopenten-1-yl]nonanoate is sourced from PubChem (CID 11386048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).