2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(5-oxooxolan-3-yl) 2-methylbutanoate

C22H28F6O5 — CID 158994248

IUPAC2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(5-oxooxolan-3-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1COC(=O)C1.CCC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C13H14F6O.C9H14O4/c1-3-8(2)9-4-6-10(7-5-9)11(20,12(14,15)16)13(17,18)19;1-3-6(2)9(11)13-7-4-8(10)12-5-7/h4-8,20H,3H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyJQNSZYOFYNOTLK-UHFFFAOYSA-N
MW486.45 g/mol
LogP5.40
Rot. Bonds6

About 2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(5-oxooxolan-3-yl) 2-methylbutanoate

2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(5-oxooxolan-3-yl) 2-methylbutanoate (PubChem CID 158994248) has the molecular formula C22H28F6O5 and a molecular weight of 486.45 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(5-oxooxolan-3-yl) 2-methylbutanoate.

Molecular Properties

Compound Name2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(5-oxooxolan-3-yl) 2-methylbutanoate
PubChem CID158994248
Molecular FormulaC22H28F6O5
Molecular Weight486.45 g/mol
Exact Mass486.18
IUPAC Name2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(5-oxooxolan-3-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1COC(=O)C1.CCC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C13H14F6O.C9H14O4/c1-3-8(2)9-4-6-10(7-5-9)11(20,12(14,15)16)13(17,18)19;1-3-6(2)9(11)13-7-4-8(10)12-5-7/h4-8,20H,3H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyJQNSZYOFYNOTLK-UHFFFAOYSA-N
XLogP5.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(5-oxooxolan-3-yl) 2-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 91496896
[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
CID 23533183
3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid
CID 116838338
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate
CID 20826514
(5-oxooxolan-3-yl) carbamate
CID 22258542
2-(4-butan-2-ylphenyl)-1,1,1,3,3-pentafluoropropan-2-ol
CID 20756244
(4-butan-2-ylphenyl)methyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 20826531
1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl acetate
CID 87975646
2-(3-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 23533128
4-butan-2-ylbenzenesulfonic acid;2-(2-butan-2-yloxyethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol
CID 160658517
1-butan-2-yl-4-[1,1,1-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethenoxy]propan-2-yl]benzene
CID 58364107
1-O-tert-butyl 5-O-(5-oxooxolan-3-yl) 4-methyl-2-[[4-(2-methyl-3-trimethylsilylpropyl)-2,5-dioxooxolan-3-yl]methyl]pentanedioate
CID 59061000

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(5-oxooxolan-3-yl) 2-methylbutanoate?
The IUPAC name of 2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(5-oxooxolan-3-yl) 2-methylbutanoate (CID 158994248) is 2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(5-oxooxolan-3-yl) 2-methylbutanoate.
What is the SMILES notation for 2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(5-oxooxolan-3-yl) 2-methylbutanoate?
The canonical SMILES for 2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(5-oxooxolan-3-yl) 2-methylbutanoate is CCC(C)C(=O)OC1COC(=O)C1.CCC(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(5-oxooxolan-3-yl) 2-methylbutanoate?
The InChIKey is JQNSZYOFYNOTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6O.C9H14O4/c1-3-8(2)9-4-6-10(7-5-9)11(20,12(14,15)16)13(17,18)19;1-3-6(2)9(11)13-7-4-8(10)12-5-7/h4-8,20H,3H2,1-2H3;6-7H,3-5H2,1-2H3.
What are the key properties of 2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(5-oxooxolan-3-yl) 2-methylbutanoate?
2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(5-oxooxolan-3-yl) 2-methylbutanoate has a molecular weight of 486.45 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;(5-oxooxolan-3-yl) 2-methylbutanoate is sourced from PubChem (CID 158994248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).