3,3,4,4-tetrafluorobutyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C13H14F4O5 — CID 89000845

IUPAC3,3,4,4-tetrafluorobutyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(OCCC(F)(F)C(F)F)C1C2CC3C(OC(=O)C31)C2O
InChIInChI=1S/C13H14F4O5/c14-12(15)13(16,17)1-2-21-10(19)6-4-3-5-7(6)11(20)22-9(5)8(4)18/h4-9,12,18H,1-3H2
InChIKeyFSIZQJCIAPSBEK-UHFFFAOYSA-N
MW326.24 g/mol
LogP0.99
Rot. Bonds5

About 3,3,4,4-tetrafluorobutyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

3,3,4,4-tetrafluorobutyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 89000845) has the molecular formula C13H14F4O5 and a molecular weight of 326.24 g/mol. Its IUPAC name is 3,3,4,4-tetrafluorobutyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name3,3,4,4-tetrafluorobutyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID89000845
Molecular FormulaC13H14F4O5
Molecular Weight326.24 g/mol
Exact Mass326.08
IUPAC Name3,3,4,4-tetrafluorobutyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESO=C(OCCC(F)(F)C(F)F)C1C2CC3C(OC(=O)C31)C2O
InChIInChI=1S/C13H14F4O5/c14-12(15)13(16,17)1-2-21-10(19)6-4-3-5-7(6)11(20)22-9(5)8(4)18/h4-9,12,18H,1-3H2
InChIKeyFSIZQJCIAPSBEK-UHFFFAOYSA-N
XLogP0.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluorobutyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 3,3,4,4-tetrafluorobutyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 89000845) is 3,3,4,4-tetrafluorobutyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 3,3,4,4-tetrafluorobutyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 3,3,4,4-tetrafluorobutyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(OCCC(F)(F)C(F)F)C1C2CC3C(OC(=O)C31)C2O.
What is the InChIKey of 3,3,4,4-tetrafluorobutyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is FSIZQJCIAPSBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O5/c14-12(15)13(16,17)1-2-21-10(19)6-4-3-5-7(6)11(20)22-9(5)8(4)18/h4-9,12,18H,1-3H2.
What are the key properties of 3,3,4,4-tetrafluorobutyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
3,3,4,4-tetrafluorobutyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 326.24 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluorobutyl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 89000845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).