3-[(1E,3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,7-trien-5-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol

C26H42O2Si — CID 15489655

About 3-[(1E,3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,7-trien-5-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol

3-[(1E,3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,7-trien-5-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol (PubChem CID 15489655) has the molecular formula C26H42O2Si and a molecular weight of 414.71 g/mol. Its IUPAC name is 3-[(1E,3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,7-trien-5-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol.

Molecular Properties

• Compound Name: 3-[(1E,3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,7-trien-5-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol
• PubChem CID: 15489655
• Molecular Formula: C26H42O2Si
• Molecular Weight: 414.71 g/mol
• Exact Mass: 414.30
• IUPAC Name: 3-[(1E,3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,7-trien-5-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol
• SMILES: CC1=C(/C=C/C(C)=C/C#C/C(C)=C/CO[Si](C)(C)C(C)(C)C)C(C)(C)CCC1O
• InChI: InChI=1S/C26H42O2Si/c1-20(14-15-23-22(3)24(27)16-18-26(23,7)8)12-11-13-21(2)17-19-28-29(9,10)25(4,5)6/h12,14-15,17,24,27H,16,18-19H2,1-10H3/b15-14+,20-12+,21-17+
• InChIKey: BWWIOQZYDTYGPU-QACBZLHYSA-N
• XLogP: 6.96
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.71
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,7-trien-5-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol?

The IUPAC name of 3-[(1E,3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,7-trien-5-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol (CID 15489655) is 3-[(1E,3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,7-trien-5-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol.

What is the SMILES notation for 3-[(1E,3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,7-trien-5-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol?

The canonical SMILES for 3-[(1E,3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,7-trien-5-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol is CC1=C(/C=C/C(C)=C/C#C/C(C)=C/CO[Si](C)(C)C(C)(C)C)C(C)(C)CCC1O.

What is the InChIKey of 3-[(1E,3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,7-trien-5-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol?

The InChIKey is BWWIOQZYDTYGPU-QACBZLHYSA-N. The full InChI is InChI=1S/C26H42O2Si/c1-20(14-15-23-22(3)24(27)16-18-26(23,7)8)12-11-13-21(2)17-19-28-29(9,10)25(4,5)6/h12,14-15,17,24,27H,16,18-19H2,1-10H3/b15-14+,20-12+,21-17+.

What are the key properties of 3-[(1E,3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,7-trien-5-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol?

3-[(1E,3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,7-trien-5-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol has a molecular weight of 414.71 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1E,3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,7-trien-5-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 15489655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).