4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoic acid

C32H47F9O10 — CID 58030945

IUPAC4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)O)C(=O)OC1CC(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C32H47F9O10/c1-12-27(10,16-26(8,9)20(42)43)21(44)47-19-14-17(28(11,30(33,34)35)50-22(45)48-24(2,3)4)13-18(15-19)29(31(36,37)38,32(39,40)41)51-23(46)49-25(5,6)7/h17-19H,12-16H2,1-11H3,(H,42,43)
InChIKeyWYCKIUYJRTYHRB-UHFFFAOYSA-N
MW762.70 g/mol
LogP9.32
Rot. Bonds10

About 4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoic acid

4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoic acid (PubChem CID 58030945) has the molecular formula C32H47F9O10 and a molecular weight of 762.70 g/mol. Its IUPAC name is 4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoic acid.

Molecular Properties

Compound Name4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoic acid
PubChem CID58030945
Molecular FormulaC32H47F9O10
Molecular Weight762.70 g/mol
Exact Mass762.30
IUPAC Name4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)O)C(=O)OC1CC(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C32H47F9O10/c1-12-27(10,16-26(8,9)20(42)43)21(44)47-19-14-17(28(11,30(33,34)35)50-22(45)48-24(2,3)4)13-18(15-19)29(31(36,37)38,32(39,40)41)51-23(46)49-25(5,6)7/h17-19H,12-16H2,1-11H3,(H,42,43)
InChIKeyWYCKIUYJRTYHRB-UHFFFAOYSA-N
XLogP9.32
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.70
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoic acid with MolForge

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Related Compounds

[3-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 23597954
[3,5-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 23597956
Methyl 4-[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]oxy-2-ethyl-2-(trifluoromethyl)pentanoate
CID 57704134
[3-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 57793481
2-[2,2-Dimethyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]-4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,4-dimethylhexanoic acid
CID 58030928
[3-[1,1,1,3,3,3-Hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate
CID 58030936
[3-[1,1,1,3,3,3-Hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-fluoro-2-methylbutanoate
CID 58030937
6-Fluoro-6-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-4-methyloctanoic acid
CID 58030940
[3-[1,1,1,3,3,3-Hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58030950
5-[3-[1,1,1,3,3,3-Hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-3,5-dimethyl-3-[2-methyl-3-oxo-3-(2,2,3-trifluorobutoxy)propyl]heptanoic acid
CID 58030965
1-O-(1,1,1-trifluoro-2-hydroxy-2,6-dimethylheptan-4-yl) 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 3-O-(2,3,3-trimethylbutan-2-yl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate
CID 58091967
[3,5-Bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58100569

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoic acid?
The IUPAC name of 4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoic acid (CID 58030945) is 4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoic acid.
What is the SMILES notation for 4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoic acid?
The canonical SMILES for 4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoic acid is CCC(C)(CC(C)(C)C(=O)O)C(=O)OC1CC(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoic acid?
The InChIKey is WYCKIUYJRTYHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47F9O10/c1-12-27(10,16-26(8,9)20(42)43)21(44)47-19-14-17(28(11,30(33,34)35)50-22(45)48-24(2,3)4)13-18(15-19)29(31(36,37)38,32(39,40)41)51-23(46)49-25(5,6)7/h17-19H,12-16H2,1-11H3,(H,42,43).
What are the key properties of 4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoic acid?
4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoic acid has a molecular weight of 762.70 g/mol, XLogP of 9.32, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]-5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]oxycarbonyl-2,2,4-trimethylhexanoic acid is sourced from PubChem (CID 58030945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).