[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl] 2-methylbutanoate;rubidium(1+)

C11H13F6O4Rb — CID 59360544

IUPAC[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl] 2-methylbutanoate;rubidium(1+)
SMILESCC[C-](C)C(=O)OC(C)C(=O)OC(C(F)(F)F)C(F)(F)F.[Rb+]
InChIInChI=1S/C11H13F6O4.Rb/c1-4-5(2)7(18)20-6(3)8(19)21-9(10(12,13)14)11(15,16)17;/h6,9H,4H2,1-3H3;/q-1;+1
InChIKeyUBTXTJNFIZNUIO-UHFFFAOYSA-N
MW408.68 g/mol
LogP-0.04
Rot. Bonds5

About [1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl] 2-methylbutanoate;rubidium(1+)

[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl] 2-methylbutanoate;rubidium(1+) (PubChem CID 59360544) has the molecular formula C11H13F6O4Rb and a molecular weight of 408.68 g/mol. Its IUPAC name is [1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl] 2-methylbutanoate;rubidium(1+).

Molecular Properties

Compound Name[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl] 2-methylbutanoate;rubidium(1+)
PubChem CID59360544
Molecular FormulaC11H13F6O4Rb
Molecular Weight408.68 g/mol
Exact Mass407.98
IUPAC Name[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl] 2-methylbutanoate;rubidium(1+)
SMILESCC[C-](C)C(=O)OC(C)C(=O)OC(C(F)(F)F)C(F)(F)F.[Rb+]
InChIInChI=1S/C11H13F6O4.Rb/c1-4-5(2)7(18)20-6(3)8(19)21-9(10(12,13)14)11(15,16)17;/h6,9H,4H2,1-3H3;/q-1;+1
InChIKeyUBTXTJNFIZNUIO-UHFFFAOYSA-N
XLogP-0.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.68
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl] 2-methylbutanoate;rubidium(1+)?
The IUPAC name of [1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl] 2-methylbutanoate;rubidium(1+) (CID 59360544) is [1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl] 2-methylbutanoate;rubidium(1+).
What is the SMILES notation for [1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl] 2-methylbutanoate;rubidium(1+)?
The canonical SMILES for [1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl] 2-methylbutanoate;rubidium(1+) is CC[C-](C)C(=O)OC(C)C(=O)OC(C(F)(F)F)C(F)(F)F.[Rb+].
What is the InChIKey of [1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl] 2-methylbutanoate;rubidium(1+)?
The InChIKey is UBTXTJNFIZNUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6O4.Rb/c1-4-5(2)7(18)20-6(3)8(19)21-9(10(12,13)14)11(15,16)17;/h6,9H,4H2,1-3H3;/q-1;+1.
What are the key properties of [1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl] 2-methylbutanoate;rubidium(1+)?
[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl] 2-methylbutanoate;rubidium(1+) has a molecular weight of 408.68 g/mol, XLogP of -0.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl] 2-methylbutanoate;rubidium(1+) is sourced from PubChem (CID 59360544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).