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

C23H38F6O3Si — CID 72773553

IUPACethyl 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate
SMILESCCOC(=O)C=CCCCC(C)(C)CC=CC(O[Si](CC)(CC)CC)(C(F)(F)F)C(F)(F)F
InChIInChI=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
InChIKeySQSKIPCHIISHCM-UHFFFAOYSA-N
MW504.63 g/mol
LogP8.13
Rot. Bonds14

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

ethyl 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate (PubChem CID 72773553) has the molecular formula C23H38F6O3Si and a molecular weight of 504.63 g/mol. Its IUPAC name is ethyl 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate.

Molecular Properties

Compound Nameethyl 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate
PubChem CID72773553
Molecular FormulaC23H38F6O3Si
Molecular Weight504.63 g/mol
Exact Mass504.25
IUPAC Nameethyl 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate
SMILESCCOC(=O)C=CCCCC(C)(C)CC=CC(O[Si](CC)(CC)CC)(C(F)(F)F)C(F)(F)F
InChIInChI=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
InChIKeySQSKIPCHIISHCM-UHFFFAOYSA-N
XLogP8.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate?
The IUPAC name of ethyl 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate (CID 72773553) is ethyl 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate.
What is the SMILES notation for ethyl 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate?
The canonical SMILES for ethyl 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate is CCOC(=O)C=CCCCC(C)(C)CC=CC(O[Si](CC)(CC)CC)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate?
The InChIKey is SQSKIPCHIISHCM-UHFFFAOYSA-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.
What are the key properties of ethyl 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate?
ethyl 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 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate is sourced from PubChem (CID 72773553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).