[3-acetyloxy-5-[12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexyl] acetate

C31H48F6O5Si — CID 91052681

IUPAC[3-acetyloxy-5-[12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexyl] acetate
SMILESCC[Si](CC)(CC)OC(C=CCC(C)(C)CCCC=CC=C1CC(OC(C)=O)CC(OC(C)=O)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C31H48F6O5Si/c1-8-43(9-2,10-3)42-29(30(32,33)34,31(35,36)37)19-15-18-28(6,7)17-14-12-11-13-16-25-20-26(40-23(4)38)22-27(21-25)41-24(5)39/h11,13,15-16,19,26-27H,8-10,12,14,17-18,20-22H2,1-7H3
InChIKeyUUSMYZBSTNJRAI-UHFFFAOYSA-N
MW642.79 g/mol
LogP9.54
Rot. Bonds15

About [3-acetyloxy-5-[12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexyl] acetate

[3-acetyloxy-5-[12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexyl] acetate (PubChem CID 91052681) has the molecular formula C31H48F6O5Si and a molecular weight of 642.79 g/mol. Its IUPAC name is [3-acetyloxy-5-[12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-5-[12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexyl] acetate
PubChem CID91052681
Molecular FormulaC31H48F6O5Si
Molecular Weight642.79 g/mol
Exact Mass642.32
IUPAC Name[3-acetyloxy-5-[12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexyl] acetate
SMILESCC[Si](CC)(CC)OC(C=CCC(C)(C)CCCC=CC=C1CC(OC(C)=O)CC(OC(C)=O)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C31H48F6O5Si/c1-8-43(9-2,10-3)42-29(30(32,33)34,31(35,36)37)19-15-18-28(6,7)17-14-12-11-13-16-25-20-26(40-23(4)38)22-27(21-25)41-24(5)39/h11,13,15-16,19,26-27H,8-10,12,14,17-18,20-22H2,1-7H3
InChIKeyUUSMYZBSTNJRAI-UHFFFAOYSA-N
XLogP9.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

acetic acid (1R,3R)-3-acetoxy-5-[(2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-triethylsilanyloxy-11-trifluoromethyl-dodeca-2,9-dienylidene]-cyclohexyl ester
CID 15488936
[12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-trimethylsilane
CID 54100683
(1R,3R)-1,3-bis-(tert-butyl-dimethyl-silanyloxy)-5-((2E,9E)-12,12,12-trifluoro-7,7-dimethyl-11-trifluoromethyl-11-trimethylsilanyloxy-dodeca-2,9-dienylidene)-cyclohexane
CID 86756380
[(3Z,10E)-12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-trimethylsilane
CID 88187939
[(3Z,10E)-12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-triethylsilane
CID 140514877
[(1R,3R)-3-acetyloxy-5-[(2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-(trifluoromethyl)-11-trimethylsilyloxydodeca-2,9-dienylidene]cyclohexyl] acetate
CID 11353905

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-[12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexyl] acetate?
The IUPAC name of [3-acetyloxy-5-[12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexyl] acetate (CID 91052681) is [3-acetyloxy-5-[12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexyl] acetate.
What is the SMILES notation for [3-acetyloxy-5-[12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexyl] acetate?
The canonical SMILES for [3-acetyloxy-5-[12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexyl] acetate is CC[Si](CC)(CC)OC(C=CCC(C)(C)CCCC=CC=C1CC(OC(C)=O)CC(OC(C)=O)C1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3-acetyloxy-5-[12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexyl] acetate?
The InChIKey is UUSMYZBSTNJRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48F6O5Si/c1-8-43(9-2,10-3)42-29(30(32,33)34,31(35,36)37)19-15-18-28(6,7)17-14-12-11-13-16-25-20-26(40-23(4)38)22-27(21-25)41-24(5)39/h11,13,15-16,19,26-27H,8-10,12,14,17-18,20-22H2,1-7H3.
What are the key properties of [3-acetyloxy-5-[12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexyl] acetate?
[3-acetyloxy-5-[12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexyl] acetate has a molecular weight of 642.79 g/mol, XLogP of 9.54, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-[12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexyl] acetate is sourced from PubChem (CID 91052681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).