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

C11H13F6O4Rb — CID 59360543

IUPAC[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+)
SMILESCC[C-](C)C(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)F.[Rb+]
InChIInChI=1S/C11H13F6O4.Rb/c1-3-6(2)8(19)20-5-4-7(18)21-9(10(12,13)14)11(15,16)17;/h9H,3-5H2,1-2H3;/q-1;+1
InChIKeyXYLMOAWROHKBQL-UHFFFAOYSA-N
MW408.68 g/mol
LogP-0.04
Rot. Bonds6

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

[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+) (PubChem CID 59360543) has the molecular formula C11H13F6O4Rb and a molecular weight of 408.68 g/mol. Its IUPAC name is [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+).

Molecular Properties

Compound Name[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+)
PubChem CID59360543
Molecular FormulaC11H13F6O4Rb
Molecular Weight408.68 g/mol
Exact Mass407.98
IUPAC Name[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+)
SMILESCC[C-](C)C(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)F.[Rb+]
InChIInChI=1S/C11H13F6O4.Rb/c1-3-6(2)8(19)20-5-4-7(18)21-9(10(12,13)14)11(15,16)17;/h9H,3-5H2,1-2H3;/q-1;+1
InChIKeyXYLMOAWROHKBQL-UHFFFAOYSA-N
XLogP-0.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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'}

Analyze [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+) with MolForge

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Related Compounds

[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl] 2-methylbutanoate;rubidium(1+)
CID 59360544
[3-(3,3,4,4,5,5,5-heptafluoropentoxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+)
CID 59360573
2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 59503169
1,1,1,3,3,3-hexafluoropropan-2-yl 5-methyl-5-(2-methylbutanoyloxy)hexanoate
CID 58005005
12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate
CID 157102228
1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate
CID 162592800
1-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) butanedioate
CID 89468015
3-oxo-3-(1,1,1,3,3-pentafluorobutan-2-yloxy)propane-1-sulfonic acid
CID 167583697
[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 135139140
(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate
CID 53438395
1-O-(4,4-dimethylhexanoyloxymethyl) 3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) propanedioate
CID 89030920
3-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2,2,2-trifluoroethyl) propanedioate
CID 11013103

Frequently Asked Questions

What is the IUPAC name of [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+)?
The IUPAC name of [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+) (CID 59360543) is [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+).
What is the SMILES notation for [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+)?
The canonical SMILES for [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+) is CC[C-](C)C(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)F.[Rb+].
What is the InChIKey of [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+)?
The InChIKey is XYLMOAWROHKBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6O4.Rb/c1-3-6(2)8(19)20-5-4-7(18)21-9(10(12,13)14)11(15,16)17;/h9H,3-5H2,1-2H3;/q-1;+1.
What are the key properties of [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+)?
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+) has a molecular weight of 408.68 g/mol, XLogP of -0.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+) is sourced from PubChem (CID 59360543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).