3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde

C18H34O2Si — CID 552393

About 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde

3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde (PubChem CID 552393) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

• Compound Name: 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde
• PubChem CID: 552393
• Molecular Formula: C18H34O2Si
• Molecular Weight: 310.55 g/mol
• Exact Mass: 310.23
• IUPAC Name: 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde
• SMILES: CC1=C(CCO[Si](C)(C)C(C)(C)C)C(C)(C)C(C=O)CC1
• InChI: InChI=1S/C18H34O2Si/c1-14-9-10-15(13-19)18(5,6)16(14)11-12-20-21(7,8)17(2,3)4/h13,15H,9-12H2,1-8H3
• InChIKey: IEKXFIXOYJYNNY-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	310.55
LogP ≤ 5	5.35
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'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde?

The IUPAC name of 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde (CID 552393) is 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde.

What is the SMILES notation for 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde?

The canonical SMILES for 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde is CC1=C(CCO[Si](C)(C)C(C)(C)C)C(C)(C)C(C=O)CC1.

What is the InChIKey of 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde?

The InChIKey is IEKXFIXOYJYNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-14-9-10-15(13-19)18(5,6)16(14)11-12-20-21(7,8)17(2,3)4/h13,15H,9-12H2,1-8H3.

What are the key properties of 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde?

3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 310.55 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 552393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).