1-O-tert-butyl 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate

C20H32F6O5 — CID 58747478

IUPAC1-O-tert-butyl 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C20H32F6O5/c1-9-17(8,14(28)31-15(3,4)5)11-16(6,7)13(27)30-12(2)10-18(29,19(21,22)23)20(24,25)26/h12,29H,9-11H2,1-8H3
InChIKeyLRFWOABPWXKAOO-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.34
Rot. Bonds8

About 1-O-tert-butyl 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate

1-O-tert-butyl 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 58747478) has the molecular formula C20H32F6O5 and a molecular weight of 466.46 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID58747478
Molecular FormulaC20H32F6O5
Molecular Weight466.46 g/mol
Exact Mass466.22
IUPAC Name1-O-tert-butyl 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C20H32F6O5/c1-9-17(8,14(28)31-15(3,4)5)11-16(6,7)13(27)30-12(2)10-18(29,19(21,22)23)20(24,25)26/h12,29H,9-11H2,1-8H3
InChIKeyLRFWOABPWXKAOO-UHFFFAOYSA-N
XLogP5.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.34
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-(trifluoromethyl)pentan-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-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate (CID 58747478) is 1-O-tert-butyl 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-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-(trifluoromethyl)pentan-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-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC(C)CC(O)(C(F)(F)F)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-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is LRFWOABPWXKAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F6O5/c1-9-17(8,14(28)31-15(3,4)5)11-16(6,7)13(27)30-12(2)10-18(29,19(21,22)23)20(24,25)26/h12,29H,9-11H2,1-8H3.
What are the key properties of 1-O-tert-butyl 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-tert-butyl 5-O-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 466.46 g/mol, XLogP of 5.34, 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-(trifluoromethyl)pentan-2-yl] 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 58747478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).