2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride

C6H5F7O4 — CID 88741812

IUPAC2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride
SMILESCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O.F
InChIInChI=1S/C6H4F6O4.FH/c1-16-3(15)5(9,10)6(11,12)4(7,8)2(13)14;/h1H3,(H,13,14);1H
InChIKeyJRNSHQWQJSSMHC-UHFFFAOYSA-N
MW274.09 g/mol
LogP1.30
Rot. Bonds4

About 2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride

2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride (PubChem CID 88741812) has the molecular formula C6H5F7O4 and a molecular weight of 274.09 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride
PubChem CID88741812
Molecular FormulaC6H5F7O4
Molecular Weight274.09 g/mol
Exact Mass274.01
IUPAC Name2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride
SMILESCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O.F
InChIInChI=1S/C6H4F6O4.FH/c1-16-3(15)5(9,10)6(11,12)4(7,8)2(13)14;/h1H3,(H,13,14);1H
InChIKeyJRNSHQWQJSSMHC-UHFFFAOYSA-N
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.09
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate
CID 2737119
2,2,3,3,4,4-hexafluoro-5-(2-methoxy-2-oxoethoxy)-5-oxopentanoic acid
CID 164746522
methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
CID 2782477
methyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate
CID 20541670
methyl 2,2,3,3,4,4-hexafluoro-5-hydroxypentanoate
CID 88623685
methyl 2,2-difluoro-3,3-dihydroxybutanoate
CID 91543242
2,2,3,3,4,4,5,5,6,6-decafluoroheptanedioic acid
CID 4118201
2,3,3,4,4,4-hexafluoro-2-methoxycarbonylbutanoic acid
CID 139815427
methyl 2,2,3,3,4,4,5,5-octafluoro-6-hydroxy-6-methoxyhexanoate
CID 171417883
methyl 2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoate
CID 11403991
2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid
CID 141437036
methanol;2,2,3,3,4,4,5,5,5-nonafluoropentanoic acid
CID 175541225

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride?
The IUPAC name of 2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride (CID 88741812) is 2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride.
What is the SMILES notation for 2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride?
The canonical SMILES for 2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride is COC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O.F.
What is the InChIKey of 2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride?
The InChIKey is JRNSHQWQJSSMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6O4.FH/c1-16-3(15)5(9,10)6(11,12)4(7,8)2(13)14;/h1H3,(H,13,14);1H.
What are the key properties of 2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride?
2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride has a molecular weight of 274.09 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride is sourced from PubChem (CID 88741812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).