5,5,6,6-tetrafluoroheptyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate

C15H18F4O5 — CID 58568357

IUPAC5,5,6,6-tetrafluoroheptyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate
SMILESCC(F)(F)C(F)(F)CCCCOC(=O)C1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C15H18F4O5/c1-14(16,17)15(18,19)4-2-3-5-22-13(21)9-8-6-7-10(23-8)11(9)24-12(7)20/h7-11H,2-6H2,1H3
InChIKeyMLANVBCPFLRFDP-UHFFFAOYSA-N
MW354.30 g/mol
LogP2.32
Rot. Bonds7

About 5,5,6,6-tetrafluoroheptyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate

5,5,6,6-tetrafluoroheptyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate (PubChem CID 58568357) has the molecular formula C15H18F4O5 and a molecular weight of 354.30 g/mol. Its IUPAC name is 5,5,6,6-tetrafluoroheptyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate.

Molecular Properties

Compound Name5,5,6,6-tetrafluoroheptyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate
PubChem CID58568357
Molecular FormulaC15H18F4O5
Molecular Weight354.30 g/mol
Exact Mass354.11
IUPAC Name5,5,6,6-tetrafluoroheptyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate
SMILESCC(F)(F)C(F)(F)CCCCOC(=O)C1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C15H18F4O5/c1-14(16,17)15(18,19)4-2-3-5-22-13(21)9-8-6-7-10(23-8)11(9)24-12(7)20/h7-11H,2-6H2,1H3
InChIKeyMLANVBCPFLRFDP-UHFFFAOYSA-N
XLogP2.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The IUPAC name of 5,5,6,6-tetrafluoroheptyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate (CID 58568357) is 5,5,6,6-tetrafluoroheptyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate.
What is the SMILES notation for 5,5,6,6-tetrafluoroheptyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The canonical SMILES for 5,5,6,6-tetrafluoroheptyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate is CC(F)(F)C(F)(F)CCCCOC(=O)C1C2CC3C(=O)OC1C3O2.
What is the InChIKey of 5,5,6,6-tetrafluoroheptyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The InChIKey is MLANVBCPFLRFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4O5/c1-14(16,17)15(18,19)4-2-3-5-22-13(21)9-8-6-7-10(23-8)11(9)24-12(7)20/h7-11H,2-6H2,1H3.
What are the key properties of 5,5,6,6-tetrafluoroheptyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate?
5,5,6,6-tetrafluoroheptyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate has a molecular weight of 354.30 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6-tetrafluoroheptyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate is sourced from PubChem (CID 58568357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).