tert-butyl-[3-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane

C27H44OSi — CID 56851269

About tert-butyl-[3-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane

tert-butyl-[3-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane (PubChem CID 56851269) has the molecular formula C27H44OSi and a molecular weight of 412.73 g/mol. Its IUPAC name is tert-butyl-[3-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[3-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane
• PubChem CID: 56851269
• Molecular Formula: C27H44OSi
• Molecular Weight: 412.73 g/mol
• Exact Mass: 412.32
• IUPAC Name: tert-butyl-[3-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane
• SMILES: C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(O[Si](C)(C)C(C)(C)C)CCC1(C)C
• InChI: InChI=1S/C27H44OSi/c1-12-14-21(2)15-13-16-22(3)17-18-24-23(4)25(19-20-27(24,8)9)28-29(10,11)26(5,6)7/h12-18,25H,1,19-20H2,2-11H3/b15-13+,18-17+,21-14+,22-16+
• InChIKey: SXQUTZQZNCWQBB-MDGDMJOWSA-N
• XLogP: 8.70
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.73
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[3-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane (CID 56851269) is tert-butyl-[3-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[3-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[3-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane is C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(O[Si](C)(C)C(C)(C)C)CCC1(C)C.

What is the InChIKey of tert-butyl-[3-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane?

The InChIKey is SXQUTZQZNCWQBB-MDGDMJOWSA-N. The full InChI is InChI=1S/C27H44OSi/c1-12-14-21(2)15-13-16-22(3)17-18-24-23(4)25(19-20-27(24,8)9)28-29(10,11)26(5,6)7/h12-18,25H,1,19-20H2,2-11H3/b15-13+,18-17+,21-14+,22-16+.

What are the key properties of tert-butyl-[3-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane?

tert-butyl-[3-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane has a molecular weight of 412.73 g/mol, XLogP of 8.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-dimethylsilane is sourced from PubChem (CID 56851269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).