12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoic acid

C21H34F6O3Si — CID 142648149

IUPAC12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoic acid
SMILESCC[Si](CC)(CC)OC(C=CCC(C)(C)CCCC=CC(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H34F6O3Si/c1-6-31(7-2,8-3)30-19(20(22,23)24,21(25,26)27)16-12-15-18(4,5)14-11-9-10-13-17(28)29/h10,12-13,16H,6-9,11,14-15H2,1-5H3,(H,28,29)
InChIKeyXIAMMTCCBKTTBG-UHFFFAOYSA-N
MW476.57 g/mol
LogP7.66
Rot. Bonds13

About 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoic acid

12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoic acid (PubChem CID 142648149) has the molecular formula C21H34F6O3Si and a molecular weight of 476.57 g/mol. Its IUPAC name is 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoic acid.

Molecular Properties

Compound Name12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoic acid
PubChem CID142648149
Molecular FormulaC21H34F6O3Si
Molecular Weight476.57 g/mol
Exact Mass476.22
IUPAC Name12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoic acid
SMILESCC[Si](CC)(CC)OC(C=CCC(C)(C)CCCC=CC(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H34F6O3Si/c1-6-31(7-2,8-3)30-19(20(22,23)24,21(25,26)27)16-12-15-18(4,5)14-11-9-10-13-17(28)29/h10,12-13,16H,6-9,11,14-15H2,1-5H3,(H,28,29)
InChIKeyXIAMMTCCBKTTBG-UHFFFAOYSA-N
XLogP7.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoic acid?
The IUPAC name of 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoic acid (CID 142648149) is 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoic acid.
What is the SMILES notation for 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoic acid?
The canonical SMILES for 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoic acid is CC[Si](CC)(CC)OC(C=CCC(C)(C)CCCC=CC(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoic acid?
The InChIKey is XIAMMTCCBKTTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F6O3Si/c1-6-31(7-2,8-3)30-19(20(22,23)24,21(25,26)27)16-12-15-18(4,5)14-11-9-10-13-17(28)29/h10,12-13,16H,6-9,11,14-15H2,1-5H3,(H,28,29).
What are the key properties of 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoic acid?
12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoic acid has a molecular weight of 476.57 g/mol, XLogP of 7.66, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoic acid is sourced from PubChem (CID 142648149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).