3-ethynyl-2,3-dihydropyran-6-one

C7H6O2 — CID 89442225

IUPAC3-ethynyl-2,3-dihydropyran-6-one
SMILESC#CC1C=CC(=O)OC1
InChIInChI=1S/C7H6O2/c1-2-6-3-4-7(8)9-5-6/h1,3-4,6H,5H2
InChIKeyFQWDAKGYMBTOEU-UHFFFAOYSA-N
MW122.12 g/mol
LogP0.35
Rot. Bonds

About 3-ethynyl-2,3-dihydropyran-6-one

3-ethynyl-2,3-dihydropyran-6-one (PubChem CID 89442225) has the molecular formula C7H6O2 and a molecular weight of 122.12 g/mol. Its IUPAC name is 3-ethynyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name3-ethynyl-2,3-dihydropyran-6-one
PubChem CID89442225
Molecular FormulaC7H6O2
Molecular Weight122.12 g/mol
Exact Mass122.04
IUPAC Name3-ethynyl-2,3-dihydropyran-6-one
SMILESC#CC1C=CC(=O)OC1
InChIInChI=1S/C7H6O2/c1-2-6-3-4-7(8)9-5-6/h1,3-4,6H,5H2
InChIKeyFQWDAKGYMBTOEU-UHFFFAOYSA-N
XLogP0.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.12
LogP ≤ 50.35
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 3-ethynyl-2,3-dihydropyran-6-one?
The IUPAC name of 3-ethynyl-2,3-dihydropyran-6-one (CID 89442225) is 3-ethynyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 3-ethynyl-2,3-dihydropyran-6-one?
The canonical SMILES for 3-ethynyl-2,3-dihydropyran-6-one is C#CC1C=CC(=O)OC1.
What is the InChIKey of 3-ethynyl-2,3-dihydropyran-6-one?
The InChIKey is FQWDAKGYMBTOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2/c1-2-6-3-4-7(8)9-5-6/h1,3-4,6H,5H2.
What are the key properties of 3-ethynyl-2,3-dihydropyran-6-one?
3-ethynyl-2,3-dihydropyran-6-one has a molecular weight of 122.12 g/mol, XLogP of 0.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 89442225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).