4-ethynyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one

C8H5F5O2 — CID 89441944

IUPAC4-ethynyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one
SMILESC#CC1CC(=O)OC1C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F5O2/c1-2-4-3-5(14)15-6(4)7(9,10)8(11,12)13/h1,4,6H,3H2
InChIKeyHQPCRKCADOXQHK-UHFFFAOYSA-N
MW228.12 g/mol
LogP1.75
Rot. Bonds1

About 4-ethynyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one

4-ethynyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one (PubChem CID 89441944) has the molecular formula C8H5F5O2 and a molecular weight of 228.12 g/mol. Its IUPAC name is 4-ethynyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one.

Molecular Properties

Compound Name4-ethynyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one
PubChem CID89441944
Molecular FormulaC8H5F5O2
Molecular Weight228.12 g/mol
Exact Mass228.02
IUPAC Name4-ethynyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one
SMILESC#CC1CC(=O)OC1C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F5O2/c1-2-4-3-5(14)15-6(4)7(9,10)8(11,12)13/h1,4,6H,3H2
InChIKeyHQPCRKCADOXQHK-UHFFFAOYSA-N
XLogP1.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one?
The IUPAC name of 4-ethynyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one (CID 89441944) is 4-ethynyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one.
What is the SMILES notation for 4-ethynyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one?
The canonical SMILES for 4-ethynyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one is C#CC1CC(=O)OC1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-ethynyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one?
The InChIKey is HQPCRKCADOXQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F5O2/c1-2-4-3-5(14)15-6(4)7(9,10)8(11,12)13/h1,4,6H,3H2.
What are the key properties of 4-ethynyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one?
4-ethynyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one has a molecular weight of 228.12 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one is sourced from PubChem (CID 89441944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).