[2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate

C11H11F9O4 — CID 118909062

IUPAC[2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F9O4/c1-5(2)7(22)23-3-6(21)24-4-8(12,13)9(14,15)10(16,17)11(18,19)20/h5H,3-4H2,1-2H3
InChIKeyLBWHQCCONPBZCU-UHFFFAOYSA-N
MW378.19 g/mol
LogP3.20
Rot. Bonds7

About [2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate

[2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate (PubChem CID 118909062) has the molecular formula C11H11F9O4 and a molecular weight of 378.19 g/mol. Its IUPAC name is [2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate
PubChem CID118909062
Molecular FormulaC11H11F9O4
Molecular Weight378.19 g/mol
Exact Mass378.05
IUPAC Name[2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F9O4/c1-5(2)7(22)23-3-6(21)24-4-8(12,13)9(14,15)10(16,17)11(18,19)20/h5H,3-4H2,1-2H3
InChIKeyLBWHQCCONPBZCU-UHFFFAOYSA-N
XLogP3.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.19
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate
CID 101326111
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl acetate
CID 154385185
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
[2-(2,2,3,3,4,4-hexafluoropentoxy)-2-oxoethyl] 2-methylbutanoate
CID 126625518
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate
CID 98454961
2,2,3,3,3-pentafluoropropyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate
CID 99769571
2,2,3,3,4,4,4-heptafluorobutyl 5-methylhexanoate
CID 91691554
(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-methoxycarbonyloxyoctyl) methyl carbonate
CID 122607499
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylidenebutanoate
CID 23539935
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate
CID 58937695
1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate
CID 99769570
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate
CID 59940556

Frequently Asked Questions

What is the IUPAC name of [2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate?
The IUPAC name of [2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate (CID 118909062) is [2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate.
What is the SMILES notation for [2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate?
The canonical SMILES for [2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate is CC(C)C(=O)OCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate?
The InChIKey is LBWHQCCONPBZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F9O4/c1-5(2)7(22)23-3-6(21)24-4-8(12,13)9(14,15)10(16,17)11(18,19)20/h5H,3-4H2,1-2H3.
What are the key properties of [2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate?
[2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate has a molecular weight of 378.19 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate is sourced from PubChem (CID 118909062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).