2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-1-ynyl]cyclohexene-1-carbaldehyde

C22H36O2Si — CID 135009908

About 2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-1-ynyl]cyclohexene-1-carbaldehyde

2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-1-ynyl]cyclohexene-1-carbaldehyde (PubChem CID 135009908) has the molecular formula C22H36O2Si and a molecular weight of 360.61 g/mol. Its IUPAC name is 2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-1-ynyl]cyclohexene-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-1-ynyl]cyclohexene-1-carbaldehyde
• PubChem CID: 135009908
• Molecular Formula: C22H36O2Si
• Molecular Weight: 360.61 g/mol
• Exact Mass: 360.25
• IUPAC Name: 2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-1-ynyl]cyclohexene-1-carbaldehyde
• SMILES: C=CCC(C)(C)C(C#CC1=C(C=O)CCCC1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H36O2Si/c1-9-16-22(5,6)20(24-25(7,8)21(2,3)4)15-14-18-12-10-11-13-19(18)17-23/h9,17,20H,1,10-13,16H2,2-8H3
• InChIKey: YISZHMVXFMKKLT-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.61
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-1-ynyl]cyclohexene-1-carbaldehyde?

The IUPAC name of 2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-1-ynyl]cyclohexene-1-carbaldehyde (CID 135009908) is 2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-1-ynyl]cyclohexene-1-carbaldehyde.

What is the SMILES notation for 2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-1-ynyl]cyclohexene-1-carbaldehyde?

The canonical SMILES for 2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-1-ynyl]cyclohexene-1-carbaldehyde is C=CCC(C)(C)C(C#CC1=C(C=O)CCCC1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-1-ynyl]cyclohexene-1-carbaldehyde?

The InChIKey is YISZHMVXFMKKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2Si/c1-9-16-22(5,6)20(24-25(7,8)21(2,3)4)15-14-18-12-10-11-13-19(18)17-23/h9,17,20H,1,10-13,16H2,2-8H3.

What are the key properties of 2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-1-ynyl]cyclohexene-1-carbaldehyde?

2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-1-ynyl]cyclohexene-1-carbaldehyde has a molecular weight of 360.61 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-1-ynyl]cyclohexene-1-carbaldehyde is sourced from PubChem (CID 135009908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).