3,3,4,4-tetrafluoropentyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate

C13H14F4O5 — CID 58568285

IUPAC3,3,4,4-tetrafluoropentyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate
SMILESCC(F)(F)C(F)(F)CCOC(=O)C1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C13H14F4O5/c1-12(14,15)13(16,17)2-3-20-11(19)7-6-4-5-8(21-6)9(7)22-10(5)18/h5-9H,2-4H2,1H3
InChIKeyXVMJYQUSYBEFPE-UHFFFAOYSA-N
MW326.24 g/mol
LogP1.54
Rot. Bonds5

About 3,3,4,4-tetrafluoropentyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate

3,3,4,4-tetrafluoropentyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate (PubChem CID 58568285) has the molecular formula C13H14F4O5 and a molecular weight of 326.24 g/mol. Its IUPAC name is 3,3,4,4-tetrafluoropentyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate.

Molecular Properties

Compound Name3,3,4,4-tetrafluoropentyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate
PubChem CID58568285
Molecular FormulaC13H14F4O5
Molecular Weight326.24 g/mol
Exact Mass326.08
IUPAC Name3,3,4,4-tetrafluoropentyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate
SMILESCC(F)(F)C(F)(F)CCOC(=O)C1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C13H14F4O5/c1-12(14,15)13(16,17)2-3-20-11(19)7-6-4-5-8(21-6)9(7)22-10(5)18/h5-9H,2-4H2,1H3
InChIKeyXVMJYQUSYBEFPE-UHFFFAOYSA-N
XLogP1.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 51.54
H-Bond Donors ≤ 50
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-tetrafluoropentyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The IUPAC name of 3,3,4,4-tetrafluoropentyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate (CID 58568285) is 3,3,4,4-tetrafluoropentyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate.
What is the SMILES notation for 3,3,4,4-tetrafluoropentyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The canonical SMILES for 3,3,4,4-tetrafluoropentyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate is CC(F)(F)C(F)(F)CCOC(=O)C1C2CC3C(=O)OC1C3O2.
What is the InChIKey of 3,3,4,4-tetrafluoropentyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The InChIKey is XVMJYQUSYBEFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O5/c1-12(14,15)13(16,17)2-3-20-11(19)7-6-4-5-8(21-6)9(7)22-10(5)18/h5-9H,2-4H2,1H3.
What are the key properties of 3,3,4,4-tetrafluoropentyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate?
3,3,4,4-tetrafluoropentyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate has a molecular weight of 326.24 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluoropentyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate is sourced from PubChem (CID 58568285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).