4-tert-butyl-1-trimethylsilyloxycycloheptane-1-carbonitrile

C₁₅H₂₉NOSi — CID 65094927

About 4-tert-butyl-1-trimethylsilyloxycycloheptane-1-carbonitrile

4-tert-butyl-1-trimethylsilyloxycycloheptane-1-carbonitrile (PubChem CID 65094927) has the molecular formula C₁₅H₂₉NOSi and a molecular weight of 267.49 g/mol. Its IUPAC name is 4-tert-butyl-1-trimethylsilyloxycycloheptane-1-carbonitrile.

Molecular Properties

• Compound Name: 4-tert-butyl-1-trimethylsilyloxycycloheptane-1-carbonitrile
• PubChem CID: 65094927
• Molecular Formula: C₁₅H₂₉NOSi
• Molecular Weight: 267.49 g/mol
• Exact Mass: 267.20
• IUPAC Name: 4-tert-butyl-1-trimethylsilyloxycycloheptane-1-carbonitrile
• SMILES: CC(C)(C)C1CCCC(C#N)(O[Si](C)(C)C)CC1
• InChI: InChI=1S/C15H29NOSi/c1-14(2,3)13-8-7-10-15(12-16,11-9-13)17-18(4,5)6/h13H,7-11H2,1-6H3
• InChIKey: AOVBOQATFPDGJE-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	267.49
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-trimethylsilyloxycycloheptane-1-carbonitrile?

The IUPAC name of 4-tert-butyl-1-trimethylsilyloxycycloheptane-1-carbonitrile (CID 65094927) is 4-tert-butyl-1-trimethylsilyloxycycloheptane-1-carbonitrile.

What is the SMILES notation for 4-tert-butyl-1-trimethylsilyloxycycloheptane-1-carbonitrile?

The canonical SMILES for 4-tert-butyl-1-trimethylsilyloxycycloheptane-1-carbonitrile is CC(C)(C)C1CCCC(C#N)(O[Si](C)(C)C)CC1.

What is the InChIKey of 4-tert-butyl-1-trimethylsilyloxycycloheptane-1-carbonitrile?

The InChIKey is AOVBOQATFPDGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NOSi/c1-14(2,3)13-8-7-10-15(12-16,11-9-13)17-18(4,5)6/h13H,7-11H2,1-6H3.

What are the key properties of 4-tert-butyl-1-trimethylsilyloxycycloheptane-1-carbonitrile?

4-tert-butyl-1-trimethylsilyloxycycloheptane-1-carbonitrile has a molecular weight of 267.49 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-1-trimethylsilyloxycycloheptane-1-carbonitrile is sourced from PubChem (CID 65094927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 65094927 — identifiers, structure, computed properties (public domain)

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