[(2E,6S,8Z,11Z)-1-[tert-butyl(dimethyl)silyl]oxytetradeca-2,8,11-trien-4-yn-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C30H41F3O4Si — CID 139252499

About [(2E,6S,8Z,11Z)-1-[tert-butyl(dimethyl)silyl]oxytetradeca-2,8,11-trien-4-yn-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2E,6S,8Z,11Z)-1-[tert-butyl(dimethyl)silyl]oxytetradeca-2,8,11-trien-4-yn-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 139252499) has the molecular formula C30H41F3O4Si and a molecular weight of 550.73 g/mol. Its IUPAC name is [(2E,6S,8Z,11Z)-1-[tert-butyl(dimethyl)silyl]oxytetradeca-2,8,11-trien-4-yn-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(2E,6S,8Z,11Z)-1-[tert-butyl(dimethyl)silyl]oxytetradeca-2,8,11-trien-4-yn-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 139252499
• Molecular Formula: C30H41F3O4Si
• Molecular Weight: 550.73 g/mol
• Exact Mass: 550.27
• IUPAC Name: [(2E,6S,8Z,11Z)-1-[tert-butyl(dimethyl)silyl]oxytetradeca-2,8,11-trien-4-yn-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CC/C=C\C/C=C\C[C@@H](C#C/C=C/CO[Si](C)(C)C(C)(C)C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C30H41F3O4Si/c1-8-9-10-11-12-17-22-26(23-18-14-19-24-36-38(6,7)28(2,3)4)37-27(34)29(35-5,30(31,32)33)25-20-15-13-16-21-25/h9-10,12-17,19-21,26H,8,11,22,24H2,1-7H3/b10-9-,17-12-,19-14+/t26-,29-/m0/s1
• InChIKey: YNTPSOBLPFIGLJ-OUIVENCPSA-N
• XLogP: 7.89
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.73
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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,6S,8Z,11Z)-1-[tert-butyl(dimethyl)silyl]oxytetradeca-2,8,11-trien-4-yn-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(2E,6S,8Z,11Z)-1-[tert-butyl(dimethyl)silyl]oxytetradeca-2,8,11-trien-4-yn-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 139252499) is [(2E,6S,8Z,11Z)-1-[tert-butyl(dimethyl)silyl]oxytetradeca-2,8,11-trien-4-yn-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(2E,6S,8Z,11Z)-1-[tert-butyl(dimethyl)silyl]oxytetradeca-2,8,11-trien-4-yn-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(2E,6S,8Z,11Z)-1-[tert-butyl(dimethyl)silyl]oxytetradeca-2,8,11-trien-4-yn-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CC/C=C\C/C=C\C[C@@H](C#C/C=C/CO[Si](C)(C)C(C)(C)C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(2E,6S,8Z,11Z)-1-[tert-butyl(dimethyl)silyl]oxytetradeca-2,8,11-trien-4-yn-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is YNTPSOBLPFIGLJ-OUIVENCPSA-N. The full InChI is InChI=1S/C30H41F3O4Si/c1-8-9-10-11-12-17-22-26(23-18-14-19-24-36-38(6,7)28(2,3)4)37-27(34)29(35-5,30(31,32)33)25-20-15-13-16-21-25/h9-10,12-17,19-21,26H,8,11,22,24H2,1-7H3/b10-9-,17-12-,19-14+/t26-,29-/m0/s1.

What are the key properties of [(2E,6S,8Z,11Z)-1-[tert-butyl(dimethyl)silyl]oxytetradeca-2,8,11-trien-4-yn-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(2E,6S,8Z,11Z)-1-[tert-butyl(dimethyl)silyl]oxytetradeca-2,8,11-trien-4-yn-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 550.73 g/mol, XLogP of 7.89, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,6S,8Z,11Z)-1-[tert-butyl(dimethyl)silyl]oxytetradeca-2,8,11-trien-4-yn-6-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 139252499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).