[3-(3,3,4,4,5,5,5-heptafluoropentoxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+)

C13H16F7O4Rb — CID 59360573

IUPAC[3-(3,3,4,4,5,5,5-heptafluoropentoxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+)
SMILESCC[C-](C)C(=O)OCCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)F.[Rb+]
InChIInChI=1S/C13H16F7O4.Rb/c1-3-8(2)10(22)24-6-4-9(21)23-7-5-11(14,15)12(16,17)13(18,19)20;/h3-7H2,1-2H3;/q-1;+1
InChIKeyYBWYNIOGTMKNBL-UHFFFAOYSA-N
MW454.72 g/mol
LogP0.69
Rot. Bonds9

About [3-(3,3,4,4,5,5,5-heptafluoropentoxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+)

[3-(3,3,4,4,5,5,5-heptafluoropentoxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+) (PubChem CID 59360573) has the molecular formula C13H16F7O4Rb and a molecular weight of 454.72 g/mol. Its IUPAC name is [3-(3,3,4,4,5,5,5-heptafluoropentoxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+).

Molecular Properties

Compound Name[3-(3,3,4,4,5,5,5-heptafluoropentoxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+)
PubChem CID59360573
Molecular FormulaC13H16F7O4Rb
Molecular Weight454.72 g/mol
Exact Mass454.01
IUPAC Name[3-(3,3,4,4,5,5,5-heptafluoropentoxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+)
SMILESCC[C-](C)C(=O)OCCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)F.[Rb+]
InChIInChI=1S/C13H16F7O4.Rb/c1-3-8(2)10(22)24-6-4-9(21)23-7-5-11(14,15)12(16,17)13(18,19)20;/h3-7H2,1-2H3;/q-1;+1
InChIKeyYBWYNIOGTMKNBL-UHFFFAOYSA-N
XLogP0.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.72
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+)
CID 59360543
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-(4-butan-2-ylphenoxy)acetate;rubidium(1+)
CID 59360564
3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate
CID 99769637
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
1,4-bis(3,3,4,4,5,5,5-heptafluoropentoxy)-1,4-dioxobutane-2-sulfonic acid
CID 54539072
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate
CID 91740883
diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate
CID 15093646
4-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate
CID 89468025
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 101068200
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate
CID 91709502
bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate
CID 86219112

Frequently Asked Questions

What is the IUPAC name of [3-(3,3,4,4,5,5,5-heptafluoropentoxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+)?
The IUPAC name of [3-(3,3,4,4,5,5,5-heptafluoropentoxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+) (CID 59360573) is [3-(3,3,4,4,5,5,5-heptafluoropentoxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+).
What is the SMILES notation for [3-(3,3,4,4,5,5,5-heptafluoropentoxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+)?
The canonical SMILES for [3-(3,3,4,4,5,5,5-heptafluoropentoxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+) is CC[C-](C)C(=O)OCCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)F.[Rb+].
What is the InChIKey of [3-(3,3,4,4,5,5,5-heptafluoropentoxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+)?
The InChIKey is YBWYNIOGTMKNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F7O4.Rb/c1-3-8(2)10(22)24-6-4-9(21)23-7-5-11(14,15)12(16,17)13(18,19)20;/h3-7H2,1-2H3;/q-1;+1.
What are the key properties of [3-(3,3,4,4,5,5,5-heptafluoropentoxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+)?
[3-(3,3,4,4,5,5,5-heptafluoropentoxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+) has a molecular weight of 454.72 g/mol, XLogP of 0.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3,4,4,5,5,5-heptafluoropentoxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+) is sourced from PubChem (CID 59360573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).