5,5,6,6-tetrafluoroheptyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate

C16H20F4O4 — CID 58568352

IUPAC5,5,6,6-tetrafluoroheptyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate
SMILESCC(F)(F)C(F)(F)CCCCOC(=O)C1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C16H20F4O4/c1-15(17,18)16(19,20)4-2-3-5-23-14(22)11-8-6-9-10(7-8)13(21)24-12(9)11/h8-12H,2-7H2,1H3
InChIKeyUEKGATHVSDTUHH-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.19
Rot. Bonds7

About 5,5,6,6-tetrafluoroheptyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate

5,5,6,6-tetrafluoroheptyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate (PubChem CID 58568352) has the molecular formula C16H20F4O4 and a molecular weight of 352.32 g/mol. Its IUPAC name is 5,5,6,6-tetrafluoroheptyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate.

Molecular Properties

Compound Name5,5,6,6-tetrafluoroheptyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate
PubChem CID58568352
Molecular FormulaC16H20F4O4
Molecular Weight352.32 g/mol
Exact Mass352.13
IUPAC Name5,5,6,6-tetrafluoroheptyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate
SMILESCC(F)(F)C(F)(F)CCCCOC(=O)C1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C16H20F4O4/c1-15(17,18)16(19,20)4-2-3-5-23-14(22)11-8-6-9-10(7-8)13(21)24-12(9)11/h8-12H,2-7H2,1H3
InChIKeyUEKGATHVSDTUHH-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,6,6-tetrafluoroheptyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The IUPAC name of 5,5,6,6-tetrafluoroheptyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate (CID 58568352) is 5,5,6,6-tetrafluoroheptyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate.
What is the SMILES notation for 5,5,6,6-tetrafluoroheptyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The canonical SMILES for 5,5,6,6-tetrafluoroheptyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate is CC(F)(F)C(F)(F)CCCCOC(=O)C1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 5,5,6,6-tetrafluoroheptyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The InChIKey is UEKGATHVSDTUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F4O4/c1-15(17,18)16(19,20)4-2-3-5-23-14(22)11-8-6-9-10(7-8)13(21)24-12(9)11/h8-12H,2-7H2,1H3.
What are the key properties of 5,5,6,6-tetrafluoroheptyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate?
5,5,6,6-tetrafluoroheptyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate has a molecular weight of 352.32 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6-tetrafluoroheptyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate is sourced from PubChem (CID 58568352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).