2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoic acid

C11H8F12O4 — CID 158193375

IUPAC2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoic acid
SMILESCC(F)(F)C(F)(F)C(F)(F)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O
InChIInChI=1S/C11H8F12O4/c1-6(12,13)10(20,21)7(14,15)2-3-27-5(26)9(18,19)11(22,23)8(16,17)4(24)25/h2-3H2,1H3,(H,24,25)
InChIKeyZMKVMOXYBKAMHV-UHFFFAOYSA-N
MW432.16 g/mol
LogP3.84
Rot. Bonds9

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

2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoic acid (PubChem CID 158193375) has the molecular formula C11H8F12O4 and a molecular weight of 432.16 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoic acid
PubChem CID158193375
Molecular FormulaC11H8F12O4
Molecular Weight432.16 g/mol
Exact Mass432.02
IUPAC Name2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoic acid
SMILESCC(F)(F)C(F)(F)C(F)(F)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O
InChIInChI=1S/C11H8F12O4/c1-6(12,13)10(20,21)7(14,15)2-3-27-5(26)9(18,19)11(22,23)8(16,17)4(24)25/h2-3H2,1H3,(H,24,25)
InChIKeyZMKVMOXYBKAMHV-UHFFFAOYSA-N
XLogP3.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.16
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoic acid with MolForge

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Related Compounds

2,2,3,3,4,4-hexafluoro-5-(2-methoxy-2-oxoethoxy)-5-oxopentanoic acid
CID 164746522
2,2,3,3-tetrafluoro-4-(2-hydroxyethoxy)-4-oxobutanoic acid
CID 164747172
2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride
CID 88741812
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-tert-butyl-2,4-dimethylpent-3-enoate
CID 88902065
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate
CID 89361424
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate
CID 88547820
2-hydroxyethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
CID 13278449
1-O-[2-(2,2-dimethylpropanoyloxy)ethyl] 5-O-propan-2-yl 2,2,3,3,4,4-hexafluoropentanedioate
CID 118906556
2,2,3,3,4,4-hexafluoro-5-oxo-5-phenylmethoxypentanoic acid
CID 141437036
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 88941429
3,3-difluorobutyl 2,2-dimethylpropanoate
CID 58568306
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2,2,3,3-tetrafluoro-5-prop-2-enoyloxypentanoate
CID 88526302

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoic acid?
The IUPAC name of 2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoic acid (CID 158193375) is 2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoic acid.
What is the SMILES notation for 2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoic acid?
The canonical SMILES for 2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoic acid is CC(F)(F)C(F)(F)C(F)(F)CCOC(=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-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoic acid?
The InChIKey is ZMKVMOXYBKAMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F12O4/c1-6(12,13)10(20,21)7(14,15)2-3-27-5(26)9(18,19)11(22,23)8(16,17)4(24)25/h2-3H2,1H3,(H,24,25).
What are the key properties of 2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoic acid?
2,2,3,3,4,4-hexafluoro-5-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoic acid has a molecular weight of 432.16 g/mol, XLogP of 3.84, 9 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-(3,3,4,4,5,5-hexafluorohexoxy)-5-oxopentanoic acid is sourced from PubChem (CID 158193375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).