2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-5-oxopentanoic acid

C11H4F6O5 — CID 167031864

IUPAC2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-5-oxopentanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)Oc1cc2ccc1o2
InChIInChI=1S/C11H4F6O5/c12-9(13,7(18)19)11(16,17)10(14,15)8(20)22-6-3-4-1-2-5(6)21-4/h1-3H,(H,18,19)
InChIKeyRJWPQVCXZPQKDN-UHFFFAOYSA-N
MW330.14 g/mol
LogP2.77
Rot. Bonds5

About 2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-5-oxopentanoic acid

2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-5-oxopentanoic acid (PubChem CID 167031864) has the molecular formula C11H4F6O5 and a molecular weight of 330.14 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-5-oxopentanoic acid
PubChem CID167031864
Molecular FormulaC11H4F6O5
Molecular Weight330.14 g/mol
Exact Mass330.00
IUPAC Name2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-5-oxopentanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)Oc1cc2ccc1o2
InChIInChI=1S/C11H4F6O5/c12-9(13,7(18)19)11(16,17)10(14,15)8(20)22-6-3-4-1-2-5(6)21-4/h1-3H,(H,18,19)
InChIKeyRJWPQVCXZPQKDN-UHFFFAOYSA-N
XLogP2.77
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-5-oxopentanoic acid?
The IUPAC name of 2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-5-oxopentanoic acid (CID 167031864) is 2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-5-oxopentanoic acid.
What is the SMILES notation for 2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-5-oxopentanoic acid?
The canonical SMILES for 2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-5-oxopentanoic acid is O=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)Oc1cc2ccc1o2.
What is the InChIKey of 2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-5-oxopentanoic acid?
The InChIKey is RJWPQVCXZPQKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F6O5/c12-9(13,7(18)19)11(16,17)10(14,15)8(20)22-6-3-4-1-2-5(6)21-4/h1-3H,(H,18,19).
What are the key properties of 2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-5-oxopentanoic acid?
2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-5-oxopentanoic acid has a molecular weight of 330.14 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexafluoro-5-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yloxy)-5-oxopentanoic acid is sourced from PubChem (CID 167031864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).