3-(2-phenylacetyl)oxolan-2-one

C12H12O3 — CID 2827469

IUPAC3-(2-phenylacetyl)oxolan-2-one
SMILESO=C(Cc1ccccc1)C1CCOC1=O
InChIInChI=1S/C12H12O3/c13-11(10-6-7-15-12(10)14)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyDASMEIPILISMQW-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.36
Rot. Bonds3

About 3-(2-phenylacetyl)oxolan-2-one

3-(2-phenylacetyl)oxolan-2-one (PubChem CID 2827469) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is 3-(2-phenylacetyl)oxolan-2-one.

Molecular Properties

Compound Name3-(2-phenylacetyl)oxolan-2-one
PubChem CID2827469
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name3-(2-phenylacetyl)oxolan-2-one
SMILESO=C(Cc1ccccc1)C1CCOC1=O
InChIInChI=1S/C12H12O3/c13-11(10-6-7-15-12(10)14)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyDASMEIPILISMQW-UHFFFAOYSA-N
XLogP1.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-phenylacetyl)oxolan-2-one?
The IUPAC name of 3-(2-phenylacetyl)oxolan-2-one (CID 2827469) is 3-(2-phenylacetyl)oxolan-2-one.
What is the SMILES notation for 3-(2-phenylacetyl)oxolan-2-one?
The canonical SMILES for 3-(2-phenylacetyl)oxolan-2-one is O=C(Cc1ccccc1)C1CCOC1=O.
What is the InChIKey of 3-(2-phenylacetyl)oxolan-2-one?
The InChIKey is DASMEIPILISMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c13-11(10-6-7-15-12(10)14)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of 3-(2-phenylacetyl)oxolan-2-one?
3-(2-phenylacetyl)oxolan-2-one has a molecular weight of 204.23 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylacetyl)oxolan-2-one is sourced from PubChem (CID 2827469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).