5-O-tert-butyl 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 4-ethyl-2,2,4-trimethylpentanedioate

C25H43F3O5 — CID 58472066

IUPAC5-O-tert-butyl 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(CC(C)(O)C(F)(F)F)C1CCCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H43F3O5/c1-9-23(7,20(30)33-21(2,3)4)16-22(5,6)19(29)32-18(17-13-11-10-12-14-17)15-24(8,31)25(26,27)28/h17-18,31H,9-16H2,1-8H3
InChIKeyPODNPYNVHZTJLH-UHFFFAOYSA-N
MW480.61 g/mol
LogP6.36
Rot. Bonds9

About 5-O-tert-butyl 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 4-ethyl-2,2,4-trimethylpentanedioate

5-O-tert-butyl 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 58472066) has the molecular formula C25H43F3O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID58472066
Molecular FormulaC25H43F3O5
Molecular Weight480.61 g/mol
Exact Mass480.31
IUPAC Name5-O-tert-butyl 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(CC(C)(O)C(F)(F)F)C1CCCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H43F3O5/c1-9-23(7,20(30)33-21(2,3)4)16-22(5,6)19(29)32-18(17-13-11-10-12-14-17)15-24(8,31)25(26,27)28/h17-18,31H,9-16H2,1-8H3
InChIKeyPODNPYNVHZTJLH-UHFFFAOYSA-N
XLogP6.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 4-ethyl-2,2,4-trimethylpentanedioate (CID 58472066) is 5-O-tert-butyl 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 4-ethyl-2,2,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC(CC(C)(O)C(F)(F)F)C1CCCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is PODNPYNVHZTJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43F3O5/c1-9-23(7,20(30)33-21(2,3)4)16-22(5,6)19(29)32-18(17-13-11-10-12-14-17)15-24(8,31)25(26,27)28/h17-18,31H,9-16H2,1-8H3.
What are the key properties of 5-O-tert-butyl 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 4-ethyl-2,2,4-trimethylpentanedioate?
5-O-tert-butyl 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 480.61 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 58472066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).