4-ethynyl-5-(fluoromethyl)oxolan-2-one

C7H7FO2 — CID 89449791

IUPAC4-ethynyl-5-(fluoromethyl)oxolan-2-one
SMILESC#CC1CC(=O)OC1CF
InChIInChI=1S/C7H7FO2/c1-2-5-3-7(9)10-6(5)4-8/h1,5-6H,3-4H2
InChIKeyAGSISZCYWSGNTQ-UHFFFAOYSA-N
MW142.13 g/mol
LogP0.52
Rot. Bonds1

About 4-ethynyl-5-(fluoromethyl)oxolan-2-one

4-ethynyl-5-(fluoromethyl)oxolan-2-one (PubChem CID 89449791) has the molecular formula C7H7FO2 and a molecular weight of 142.13 g/mol. Its IUPAC name is 4-ethynyl-5-(fluoromethyl)oxolan-2-one.

Molecular Properties

Compound Name4-ethynyl-5-(fluoromethyl)oxolan-2-one
PubChem CID89449791
Molecular FormulaC7H7FO2
Molecular Weight142.13 g/mol
Exact Mass142.04
IUPAC Name4-ethynyl-5-(fluoromethyl)oxolan-2-one
SMILESC#CC1CC(=O)OC1CF
InChIInChI=1S/C7H7FO2/c1-2-5-3-7(9)10-6(5)4-8/h1,5-6H,3-4H2
InChIKeyAGSISZCYWSGNTQ-UHFFFAOYSA-N
XLogP0.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.13
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-5-(fluoromethyl)oxolan-2-one?
The IUPAC name of 4-ethynyl-5-(fluoromethyl)oxolan-2-one (CID 89449791) is 4-ethynyl-5-(fluoromethyl)oxolan-2-one.
What is the SMILES notation for 4-ethynyl-5-(fluoromethyl)oxolan-2-one?
The canonical SMILES for 4-ethynyl-5-(fluoromethyl)oxolan-2-one is C#CC1CC(=O)OC1CF.
What is the InChIKey of 4-ethynyl-5-(fluoromethyl)oxolan-2-one?
The InChIKey is AGSISZCYWSGNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FO2/c1-2-5-3-7(9)10-6(5)4-8/h1,5-6H,3-4H2.
What are the key properties of 4-ethynyl-5-(fluoromethyl)oxolan-2-one?
4-ethynyl-5-(fluoromethyl)oxolan-2-one has a molecular weight of 142.13 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-5-(fluoromethyl)oxolan-2-one is sourced from PubChem (CID 89449791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).