tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethyl-2-(trifluoromethyl)nonanoate

C17H28F6O3 — CID 23571824

IUPACtert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethyl-2-(trifluoromethyl)nonanoate
SMILESCC(CCC(C)(O)C(F)(F)F)C(C)CC(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C17H28F6O3/c1-10(7-8-15(6,25)17(21,22)23)11(2)9-12(16(18,19)20)13(24)26-14(3,4)5/h10-12,25H,7-9H2,1-6H3
InChIKeyZHQKEPJXFOIPBD-UHFFFAOYSA-N
MW394.40 g/mol
LogP5.26
Rot. Bonds7

About tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethyl-2-(trifluoromethyl)nonanoate

tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethyl-2-(trifluoromethyl)nonanoate (PubChem CID 23571824) has the molecular formula C17H28F6O3 and a molecular weight of 394.40 g/mol. Its IUPAC name is tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethyl-2-(trifluoromethyl)nonanoate.

Molecular Properties

Compound Nametert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethyl-2-(trifluoromethyl)nonanoate
PubChem CID23571824
Molecular FormulaC17H28F6O3
Molecular Weight394.40 g/mol
Exact Mass394.19
IUPAC Nametert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethyl-2-(trifluoromethyl)nonanoate
SMILESCC(CCC(C)(O)C(F)(F)F)C(C)CC(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C17H28F6O3/c1-10(7-8-15(6,25)17(21,22)23)11(2)9-12(16(18,19)20)13(24)26-14(3,4)5/h10-12,25H,7-9H2,1-6H3
InChIKeyZHQKEPJXFOIPBD-UHFFFAOYSA-N
XLogP5.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.40
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethyl-2-(trifluoromethyl)nonanoate?
The IUPAC name of tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethyl-2-(trifluoromethyl)nonanoate (CID 23571824) is tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethyl-2-(trifluoromethyl)nonanoate.
What is the SMILES notation for tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethyl-2-(trifluoromethyl)nonanoate?
The canonical SMILES for tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethyl-2-(trifluoromethyl)nonanoate is CC(CCC(C)(O)C(F)(F)F)C(C)CC(C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethyl-2-(trifluoromethyl)nonanoate?
The InChIKey is ZHQKEPJXFOIPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F6O3/c1-10(7-8-15(6,25)17(21,22)23)11(2)9-12(16(18,19)20)13(24)26-14(3,4)5/h10-12,25H,7-9H2,1-6H3.
What are the key properties of tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethyl-2-(trifluoromethyl)nonanoate?
tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethyl-2-(trifluoromethyl)nonanoate has a molecular weight of 394.40 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethyl-2-(trifluoromethyl)nonanoate is sourced from PubChem (CID 23571824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).