3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one

C26H42O2Si — CID 14730424

About 3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one

3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 14730424) has the molecular formula C26H42O2Si and a molecular weight of 414.71 g/mol. Its IUPAC name is 3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one
• PubChem CID: 14730424
• Molecular Formula: C26H42O2Si
• Molecular Weight: 414.71 g/mol
• Exact Mass: 414.30
• IUPAC Name: 3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one
• SMILES: CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO[Si](C)(C)C(C)(C)C)C(C)(C)CCC1=O
• 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/h11-15,17H,16,18-19H2,1-10H3/b13-11-,15-14+,20-12+,21-17+
• InChIKey: AHHAGQHDUFNNSB-VCGPBGEHSA-N
• XLogP: 7.72
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.71
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one?

The IUPAC name of 3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 14730424) is 3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

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

The canonical SMILES for 3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO[Si](C)(C)C(C)(C)C)C(C)(C)CCC1=O.

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

The InChIKey is AHHAGQHDUFNNSB-VCGPBGEHSA-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/h11-15,17H,16,18-19H2,1-10H3/b13-11-,15-14+,20-12+,21-17+.

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

3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 414.71 g/mol, XLogP of 7.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1E,3E,5Z,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 14730424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).