(2Z,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethoxyethoxy)-2-fluoro-8,10-dimethyldodeca-2,4,6-trienal

C24H43FO4Si — CID 102256186

About (2Z,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethoxyethoxy)-2-fluoro-8,10-dimethyldodeca-2,4,6-trienal

(2Z,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethoxyethoxy)-2-fluoro-8,10-dimethyldodeca-2,4,6-trienal (PubChem CID 102256186) has the molecular formula C24H43FO4Si and a molecular weight of 442.69 g/mol. Its IUPAC name is (2Z,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethoxyethoxy)-2-fluoro-8,10-dimethyldodeca-2,4,6-trienal.

Molecular Properties

• Compound Name: (2Z,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethoxyethoxy)-2-fluoro-8,10-dimethyldodeca-2,4,6-trienal
• PubChem CID: 102256186
• Molecular Formula: C24H43FO4Si
• Molecular Weight: 442.69 g/mol
• Exact Mass: 442.29
• IUPAC Name: (2Z,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethoxyethoxy)-2-fluoro-8,10-dimethyldodeca-2,4,6-trienal
• SMILES: CCOCCO[C@@H](C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C=C/C=C(\F)C=O
• InChI: InChI=1S/C24H43FO4Si/c1-10-27-16-17-28-21(4)20(3)23(29-30(8,9)24(5,6)7)19(2)14-12-11-13-15-22(25)18-26/h11-15,18-21,23H,10,16-17H2,1-9H3/b13-11+,14-12+,22-15-/t19-,20-,21-,23+/m0/s1
• InChIKey: QTMQDLKCYMBFKR-ASQLYOPOSA-N
• XLogP: 6.26
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.69
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethoxyethoxy)-2-fluoro-8,10-dimethyldodeca-2,4,6-trienal?

The IUPAC name of (2Z,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethoxyethoxy)-2-fluoro-8,10-dimethyldodeca-2,4,6-trienal (CID 102256186) is (2Z,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethoxyethoxy)-2-fluoro-8,10-dimethyldodeca-2,4,6-trienal.

What is the SMILES notation for (2Z,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethoxyethoxy)-2-fluoro-8,10-dimethyldodeca-2,4,6-trienal?

The canonical SMILES for (2Z,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethoxyethoxy)-2-fluoro-8,10-dimethyldodeca-2,4,6-trienal is CCOCCO[C@@H](C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C=C/C=C(\F)C=O.

What is the InChIKey of (2Z,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethoxyethoxy)-2-fluoro-8,10-dimethyldodeca-2,4,6-trienal?

The InChIKey is QTMQDLKCYMBFKR-ASQLYOPOSA-N. The full InChI is InChI=1S/C24H43FO4Si/c1-10-27-16-17-28-21(4)20(3)23(29-30(8,9)24(5,6)7)19(2)14-12-11-13-15-22(25)18-26/h11-15,18-21,23H,10,16-17H2,1-9H3/b13-11+,14-12+,22-15-/t19-,20-,21-,23+/m0/s1.

What are the key properties of (2Z,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethoxyethoxy)-2-fluoro-8,10-dimethyldodeca-2,4,6-trienal?

(2Z,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethoxyethoxy)-2-fluoro-8,10-dimethyldodeca-2,4,6-trienal has a molecular weight of 442.69 g/mol, XLogP of 6.26, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-ethoxyethoxy)-2-fluoro-8,10-dimethyldodeca-2,4,6-trienal is sourced from PubChem (CID 102256186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).