3-acetyl-3-phenyloxolan-2-one

C12H12O3 — CID 10512379

IUPAC3-acetyl-3-phenyloxolan-2-one
SMILESCC(=O)C1(c2ccccc2)CCOC1=O
InChIInChI=1S/C12H12O3/c1-9(13)12(7-8-15-11(12)14)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyQMYJMWIFERDQKA-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.46
Rot. Bonds2

About 3-acetyl-3-phenyloxolan-2-one

3-acetyl-3-phenyloxolan-2-one (PubChem CID 10512379) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is 3-acetyl-3-phenyloxolan-2-one.

Molecular Properties

Compound Name3-acetyl-3-phenyloxolan-2-one
PubChem CID10512379
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name3-acetyl-3-phenyloxolan-2-one
SMILESCC(=O)C1(c2ccccc2)CCOC1=O
InChIInChI=1S/C12H12O3/c1-9(13)12(7-8-15-11(12)14)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyQMYJMWIFERDQKA-UHFFFAOYSA-N
XLogP1.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.46
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-acetyl-3-phenyloxolan-2-one?
The IUPAC name of 3-acetyl-3-phenyloxolan-2-one (CID 10512379) is 3-acetyl-3-phenyloxolan-2-one.
What is the SMILES notation for 3-acetyl-3-phenyloxolan-2-one?
The canonical SMILES for 3-acetyl-3-phenyloxolan-2-one is CC(=O)C1(c2ccccc2)CCOC1=O.
What is the InChIKey of 3-acetyl-3-phenyloxolan-2-one?
The InChIKey is QMYJMWIFERDQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-9(13)12(7-8-15-11(12)14)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 3-acetyl-3-phenyloxolan-2-one?
3-acetyl-3-phenyloxolan-2-one has a molecular weight of 204.23 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-phenyloxolan-2-one is sourced from PubChem (CID 10512379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).