6-[tert-butyl(dimethyl)silyl]oxy-3-octylcyclohex-2-ene-1,2-dicarbaldehyde

C22H40O3Si — CID 85080803

About 6-[tert-butyl(dimethyl)silyl]oxy-3-octylcyclohex-2-ene-1,2-dicarbaldehyde

6-[tert-butyl(dimethyl)silyl]oxy-3-octylcyclohex-2-ene-1,2-dicarbaldehyde (PubChem CID 85080803) has the molecular formula C22H40O3Si and a molecular weight of 380.65 g/mol. Its IUPAC name is 6-[tert-butyl(dimethyl)silyl]oxy-3-octylcyclohex-2-ene-1,2-dicarbaldehyde.

Molecular Properties

• Compound Name: 6-[tert-butyl(dimethyl)silyl]oxy-3-octylcyclohex-2-ene-1,2-dicarbaldehyde
• PubChem CID: 85080803
• Molecular Formula: C22H40O3Si
• Molecular Weight: 380.65 g/mol
• Exact Mass: 380.27
• IUPAC Name: 6-[tert-butyl(dimethyl)silyl]oxy-3-octylcyclohex-2-ene-1,2-dicarbaldehyde
• SMILES: CCCCCCCCC1=C(C=O)C(C=O)C(O[Si](C)(C)C(C)(C)C)CC1
• InChI: InChI=1S/C22H40O3Si/c1-7-8-9-10-11-12-13-18-14-15-21(20(17-24)19(18)16-23)25-26(5,6)22(2,3)4/h16-17,20-21H,7-15H2,1-6H3
• InChIKey: AIHRYQCAAURXTR-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.65
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-3-octylcyclohex-2-ene-1,2-dicarbaldehyde?

The IUPAC name of 6-[tert-butyl(dimethyl)silyl]oxy-3-octylcyclohex-2-ene-1,2-dicarbaldehyde (CID 85080803) is 6-[tert-butyl(dimethyl)silyl]oxy-3-octylcyclohex-2-ene-1,2-dicarbaldehyde.

What is the SMILES notation for 6-[tert-butyl(dimethyl)silyl]oxy-3-octylcyclohex-2-ene-1,2-dicarbaldehyde?

The canonical SMILES for 6-[tert-butyl(dimethyl)silyl]oxy-3-octylcyclohex-2-ene-1,2-dicarbaldehyde is CCCCCCCCC1=C(C=O)C(C=O)C(O[Si](C)(C)C(C)(C)C)CC1.

What is the InChIKey of 6-[tert-butyl(dimethyl)silyl]oxy-3-octylcyclohex-2-ene-1,2-dicarbaldehyde?

The InChIKey is AIHRYQCAAURXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3Si/c1-7-8-9-10-11-12-13-18-14-15-21(20(17-24)19(18)16-23)25-26(5,6)22(2,3)4/h16-17,20-21H,7-15H2,1-6H3.

What are the key properties of 6-[tert-butyl(dimethyl)silyl]oxy-3-octylcyclohex-2-ene-1,2-dicarbaldehyde?

6-[tert-butyl(dimethyl)silyl]oxy-3-octylcyclohex-2-ene-1,2-dicarbaldehyde has a molecular weight of 380.65 g/mol, XLogP of 6.23, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[tert-butyl(dimethyl)silyl]oxy-3-octylcyclohex-2-ene-1,2-dicarbaldehyde is sourced from PubChem (CID 85080803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).