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

C14H16F4O5 — CID 58568320

IUPAC4,4,5,5-tetrafluorohexyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate
SMILESCC(F)(F)C(F)(F)CCCOC(=O)C1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C14H16F4O5/c1-13(15,16)14(17,18)3-2-4-21-12(20)8-7-5-6-9(22-7)10(8)23-11(6)19/h6-10H,2-5H2,1H3
InChIKeyBNHVPZRTVMGSQK-UHFFFAOYSA-N
MW340.27 g/mol
LogP1.93
Rot. Bonds6

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

4,4,5,5-tetrafluorohexyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate (PubChem CID 58568320) has the molecular formula C14H16F4O5 and a molecular weight of 340.27 g/mol. Its IUPAC name is 4,4,5,5-tetrafluorohexyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate.

Molecular Properties

Compound Name4,4,5,5-tetrafluorohexyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate
PubChem CID58568320
Molecular FormulaC14H16F4O5
Molecular Weight340.27 g/mol
Exact Mass340.09
IUPAC Name4,4,5,5-tetrafluorohexyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate
SMILESCC(F)(F)C(F)(F)CCCOC(=O)C1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C14H16F4O5/c1-13(15,16)14(17,18)3-2-4-21-12(20)8-7-5-6-9(22-7)10(8)23-11(6)19/h6-10H,2-5H2,1H3
InChIKeyBNHVPZRTVMGSQK-UHFFFAOYSA-N
XLogP1.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 51.93
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 4,4,5,5-tetrafluorohexyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The IUPAC name of 4,4,5,5-tetrafluorohexyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate (CID 58568320) is 4,4,5,5-tetrafluorohexyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate.
What is the SMILES notation for 4,4,5,5-tetrafluorohexyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The canonical SMILES for 4,4,5,5-tetrafluorohexyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate is CC(F)(F)C(F)(F)CCCOC(=O)C1C2CC3C(=O)OC1C3O2.
What is the InChIKey of 4,4,5,5-tetrafluorohexyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The InChIKey is BNHVPZRTVMGSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O5/c1-13(15,16)14(17,18)3-2-4-21-12(20)8-7-5-6-9(22-7)10(8)23-11(6)19/h6-10H,2-5H2,1H3.
What are the key properties of 4,4,5,5-tetrafluorohexyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate?
4,4,5,5-tetrafluorohexyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate has a molecular weight of 340.27 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetrafluorohexyl 5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-2-carboxylate is sourced from PubChem (CID 58568320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).