2,2,3,3,4,4-hexafluoro-5-(2-methoxy-2-oxoethoxy)-5-oxopentanoic acid

C8H6F6O6 — CID 164746522

IUPAC2,2,3,3,4,4-hexafluoro-5-(2-methoxy-2-oxoethoxy)-5-oxopentanoic acid
SMILESCOC(=O)COC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O
InChIInChI=1S/C8H6F6O6/c1-19-3(15)2-20-5(18)7(11,12)8(13,14)6(9,10)4(16)17/h2H2,1H3,(H,16,17)
InChIKeyLZRSBFRJPTWXPJ-UHFFFAOYSA-N
MW312.12 g/mol
LogP0.69
Rot. Bonds6

About 2,2,3,3,4,4-hexafluoro-5-(2-methoxy-2-oxoethoxy)-5-oxopentanoic acid

2,2,3,3,4,4-hexafluoro-5-(2-methoxy-2-oxoethoxy)-5-oxopentanoic acid (PubChem CID 164746522) has the molecular formula C8H6F6O6 and a molecular weight of 312.12 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluoro-5-(2-methoxy-2-oxoethoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluoro-5-(2-methoxy-2-oxoethoxy)-5-oxopentanoic acid
PubChem CID164746522
Molecular FormulaC8H6F6O6
Molecular Weight312.12 g/mol
Exact Mass312.01
IUPAC Name2,2,3,3,4,4-hexafluoro-5-(2-methoxy-2-oxoethoxy)-5-oxopentanoic acid
SMILESCOC(=O)COC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O
InChIInChI=1S/C8H6F6O6/c1-19-3(15)2-20-5(18)7(11,12)8(13,14)6(9,10)4(16)17/h2H2,1H3,(H,16,17)
InChIKeyLZRSBFRJPTWXPJ-UHFFFAOYSA-N
XLogP0.69
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride
CID 88741812
2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoic acid
CID 158193375
2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid
CID 141437036
methyl 2-prop-1-en-2-yloxyacetate
CID 90436519
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-methoxy-2-oxoethyl) 2-aminoacetate
CID 87368434
2,2,3,3,4,4,5,5,6,6-decafluoroheptanedioic acid
CID 4118201
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
methyl 2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)acetate
CID 86179501
methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
CID 2782477
methyl 2-(2,2,2-trifluoroethoxy)acetate
CID 19381016
(2-methoxy-2-oxoethyl) 2-methyl-2-(trioxidanylsulfanyl)propanoate
CID 59440623

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexafluoro-5-(2-methoxy-2-oxoethoxy)-5-oxopentanoic acid?
The IUPAC name of 2,2,3,3,4,4-hexafluoro-5-(2-methoxy-2-oxoethoxy)-5-oxopentanoic acid (CID 164746522) is 2,2,3,3,4,4-hexafluoro-5-(2-methoxy-2-oxoethoxy)-5-oxopentanoic acid.
What is the SMILES notation for 2,2,3,3,4,4-hexafluoro-5-(2-methoxy-2-oxoethoxy)-5-oxopentanoic acid?
The canonical SMILES for 2,2,3,3,4,4-hexafluoro-5-(2-methoxy-2-oxoethoxy)-5-oxopentanoic acid is COC(=O)COC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O.
What is the InChIKey of 2,2,3,3,4,4-hexafluoro-5-(2-methoxy-2-oxoethoxy)-5-oxopentanoic acid?
The InChIKey is LZRSBFRJPTWXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6O6/c1-19-3(15)2-20-5(18)7(11,12)8(13,14)6(9,10)4(16)17/h2H2,1H3,(H,16,17).
What are the key properties of 2,2,3,3,4,4-hexafluoro-5-(2-methoxy-2-oxoethoxy)-5-oxopentanoic acid?
2,2,3,3,4,4-hexafluoro-5-(2-methoxy-2-oxoethoxy)-5-oxopentanoic acid has a molecular weight of 312.12 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexafluoro-5-(2-methoxy-2-oxoethoxy)-5-oxopentanoic acid is sourced from PubChem (CID 164746522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).