3-acetyl-5-phenoxyoxolan-2-one

C12H12O4 — CID 134975629

IUPAC3-acetyl-5-phenoxyoxolan-2-one
SMILESCC(=O)C1CC(Oc2ccccc2)OC1=O
InChIInChI=1S/C12H12O4/c1-8(13)10-7-11(16-12(10)14)15-9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3
InChIKeyUHKOQUXTJKXJAB-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.54
Rot. Bonds3

About 3-acetyl-5-phenoxyoxolan-2-one

3-acetyl-5-phenoxyoxolan-2-one (PubChem CID 134975629) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3-acetyl-5-phenoxyoxolan-2-one.

Molecular Properties

Compound Name3-acetyl-5-phenoxyoxolan-2-one
PubChem CID134975629
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name3-acetyl-5-phenoxyoxolan-2-one
SMILESCC(=O)C1CC(Oc2ccccc2)OC1=O
InChIInChI=1S/C12H12O4/c1-8(13)10-7-11(16-12(10)14)15-9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3
InChIKeyUHKOQUXTJKXJAB-UHFFFAOYSA-N
XLogP1.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-phenoxyoxolan-2-one?
The IUPAC name of 3-acetyl-5-phenoxyoxolan-2-one (CID 134975629) is 3-acetyl-5-phenoxyoxolan-2-one.
What is the SMILES notation for 3-acetyl-5-phenoxyoxolan-2-one?
The canonical SMILES for 3-acetyl-5-phenoxyoxolan-2-one is CC(=O)C1CC(Oc2ccccc2)OC1=O.
What is the InChIKey of 3-acetyl-5-phenoxyoxolan-2-one?
The InChIKey is UHKOQUXTJKXJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-8(13)10-7-11(16-12(10)14)15-9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3.
What are the key properties of 3-acetyl-5-phenoxyoxolan-2-one?
3-acetyl-5-phenoxyoxolan-2-one has a molecular weight of 220.22 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-phenoxyoxolan-2-one is sourced from PubChem (CID 134975629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).