(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol

C26H44O2Si — CID 11037134

About (2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol

(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol (PubChem CID 11037134) has the molecular formula C26H44O2Si and a molecular weight of 416.72 g/mol. Its IUPAC name is (2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol.

Molecular Properties

• Compound Name: (2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol
• PubChem CID: 11037134
• Molecular Formula: C26H44O2Si
• Molecular Weight: 416.72 g/mol
• Exact Mass: 416.31
• IUPAC Name: (2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol
• SMILES: CC1=C(C/C=C(\C)C(O)C#C/C(C)=C\CO[Si](C)(C)C(C)(C)C)C(C)(C)CCC1
• InChI: InChI=1S/C26H44O2Si/c1-20(17-19-28-29(9,10)25(4,5)6)13-16-24(27)22(3)14-15-23-21(2)12-11-18-26(23,7)8/h14,17,24,27H,11-12,15,18-19H2,1-10H3/b20-17-,22-14+
• InChIKey: APFGZZYTYZYNFW-SIDQBHMDSA-N
• XLogP: 7.18
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.72
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol?

The IUPAC name of (2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol (CID 11037134) is (2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol.

What is the SMILES notation for (2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol?

The canonical SMILES for (2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol is CC1=C(C/C=C(\C)C(O)C#C/C(C)=C\CO[Si](C)(C)C(C)(C)C)C(C)(C)CCC1.

What is the InChIKey of (2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol?

The InChIKey is APFGZZYTYZYNFW-SIDQBHMDSA-N. The full InChI is InChI=1S/C26H44O2Si/c1-20(17-19-28-29(9,10)25(4,5)6)13-16-24(27)22(3)14-15-23-21(2)12-11-18-26(23,7)8/h14,17,24,27H,11-12,15,18-19H2,1-10H3/b20-17-,22-14+.

What are the key properties of (2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol?

(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol has a molecular weight of 416.72 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol is sourced from PubChem (CID 11037134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).