3-[tert-butyl(dimethyl)silyl]oxy-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylcyclohexa-2,5-diene-1,4-dione

C27H44O3Si — CID 177067633

About 3-[tert-butyl(dimethyl)silyl]oxy-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylcyclohexa-2,5-diene-1,4-dione

3-[tert-butyl(dimethyl)silyl]oxy-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylcyclohexa-2,5-diene-1,4-dione (PubChem CID 177067633) has the molecular formula C27H44O3Si and a molecular weight of 444.73 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 3-[tert-butyl(dimethyl)silyl]oxy-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylcyclohexa-2,5-diene-1,4-dione
• PubChem CID: 177067633
• Molecular Formula: C27H44O3Si
• Molecular Weight: 444.73 g/mol
• Exact Mass: 444.31
• IUPAC Name: 3-[tert-butyl(dimethyl)silyl]oxy-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylcyclohexa-2,5-diene-1,4-dione
• SMILES: CCCCCC1=CC(=O)C(C/C=C(\C)CCC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C1=O
• InChI: InChI=1S/C27H44O3Si/c1-10-11-12-16-22-19-24(28)23(18-17-21(4)15-13-14-20(2)3)26(25(22)29)30-31(8,9)27(5,6)7/h14,17,19H,10-13,15-16,18H2,1-9H3/b21-17+
• InChIKey: HZJLWWFLQRHORR-HEHNFIMWSA-N
• XLogP: 8.00
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.73
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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-[tert-butyl(dimethyl)silyl]oxy-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylcyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylcyclohexa-2,5-diene-1,4-dione (CID 177067633) is 3-[tert-butyl(dimethyl)silyl]oxy-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylcyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylcyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylcyclohexa-2,5-diene-1,4-dione is CCCCCC1=CC(=O)C(C/C=C(\C)CCC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C1=O.

What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylcyclohexa-2,5-diene-1,4-dione?

The InChIKey is HZJLWWFLQRHORR-HEHNFIMWSA-N. The full InChI is InChI=1S/C27H44O3Si/c1-10-11-12-16-22-19-24(28)23(18-17-21(4)15-13-14-20(2)3)26(25(22)29)30-31(8,9)27(5,6)7/h14,17,19H,10-13,15-16,18H2,1-9H3/b21-17+.

What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylcyclohexa-2,5-diene-1,4-dione?

3-[tert-butyl(dimethyl)silyl]oxy-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 444.73 g/mol, XLogP of 8.00, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[tert-butyl(dimethyl)silyl]oxy-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 177067633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).