1-O-tert-butyl 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate

C20H35F3O5 — CID 58472060

IUPAC1-O-tert-butyl 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)CC(C)(O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C20H35F3O5/c1-10-18(8,15(25)28-16(3,4)5)12-17(6,7)14(24)27-13(2)11-19(9,26)20(21,22)23/h13,26H,10-12H2,1-9H3
InChIKeyRYWIWQODYHFMGQ-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.80
Rot. Bonds8

About 1-O-tert-butyl 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate

1-O-tert-butyl 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 58472060) has the molecular formula C20H35F3O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID58472060
Molecular FormulaC20H35F3O5
Molecular Weight412.49 g/mol
Exact Mass412.24
IUPAC Name1-O-tert-butyl 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)CC(C)(O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C20H35F3O5/c1-10-18(8,15(25)28-16(3,4)5)12-17(6,7)14(24)27-13(2)11-19(9,26)20(21,22)23/h13,26H,10-12H2,1-9H3
InChIKeyRYWIWQODYHFMGQ-UHFFFAOYSA-N
XLogP4.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate (CID 58472060) is 1-O-tert-butyl 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC(C)CC(C)(O)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is RYWIWQODYHFMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35F3O5/c1-10-18(8,15(25)28-16(3,4)5)12-17(6,7)14(24)27-13(2)11-19(9,26)20(21,22)23/h13,26H,10-12H2,1-9H3.
What are the key properties of 1-O-tert-butyl 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-tert-butyl 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 412.49 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 58472060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).