ethyl (2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate

C23H38F6O3Si — CID 11260630

About ethyl (2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate

ethyl (2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate (PubChem CID 11260630) has the molecular formula C23H38F6O3Si and a molecular weight of 504.63 g/mol. Its IUPAC name is ethyl (2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate.

Molecular Properties

• Compound Name: ethyl (2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate
• PubChem CID: 11260630
• Molecular Formula: C23H38F6O3Si
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.25
• IUPAC Name: ethyl (2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate
• SMILES: CCOC(=O)/C=C/CCCC(C)(C)C/C=C\C(O[Si](CC)(CC)CC)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C23H38F6O3Si/c1-7-31-19(30)15-12-11-13-16-20(5,6)17-14-18-21(22(24,25)26,23(27,28)29)32-33(8-2,9-3)10-4/h12,14-15,18H,7-11,13,16-17H2,1-6H3/b15-12+,18-14-
• InChIKey: SQSKIPCHIISHCM-OPZHXANNSA-N
• XLogP: 8.13
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate?

The IUPAC name of ethyl (2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate (CID 11260630) is ethyl (2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate.

What is the SMILES notation for ethyl (2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate?

The canonical SMILES for ethyl (2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate is CCOC(=O)/C=C/CCCC(C)(C)C/C=C\C(O[Si](CC)(CC)CC)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of ethyl (2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate?

The InChIKey is SQSKIPCHIISHCM-OPZHXANNSA-N. The full InChI is InChI=1S/C23H38F6O3Si/c1-7-31-19(30)15-12-11-13-16-20(5,6)17-14-18-21(22(24,25)26,23(27,28)29)32-33(8-2,9-3)10-4/h12,14-15,18H,7-11,13,16-17H2,1-6H3/b15-12+,18-14-.

What are the key properties of ethyl (2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate?

ethyl (2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate has a molecular weight of 504.63 g/mol, XLogP of 8.13, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate is sourced from PubChem (CID 11260630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).