(1-acetyloxy-2-oxo-2-phenylethyl) acetate

C12H12O5 — CID 569561

IUPAC(1-acetyloxy-2-oxo-2-phenylethyl) acetate
SMILESCC(=O)OC(OC(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C12H12O5/c1-8(13)16-12(17-9(2)14)11(15)10-6-4-3-5-7-10/h3-7,12H,1-2H3
InChIKeyLMFOAVVKMLWZOS-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.32
Rot. Bonds4

About (1-acetyloxy-2-oxo-2-phenylethyl) acetate

(1-acetyloxy-2-oxo-2-phenylethyl) acetate (PubChem CID 569561) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is (1-acetyloxy-2-oxo-2-phenylethyl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-2-oxo-2-phenylethyl) acetate
PubChem CID569561
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name(1-acetyloxy-2-oxo-2-phenylethyl) acetate
SMILESCC(=O)OC(OC(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C12H12O5/c1-8(13)16-12(17-9(2)14)11(15)10-6-4-3-5-7-10/h3-7,12H,1-2H3
InChIKeyLMFOAVVKMLWZOS-UHFFFAOYSA-N
XLogP1.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1-acetyloxy-2-oxo-2-phenylethyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-2-oxo-2-phenylethyl) acetate?
The IUPAC name of (1-acetyloxy-2-oxo-2-phenylethyl) acetate (CID 569561) is (1-acetyloxy-2-oxo-2-phenylethyl) acetate.
What is the SMILES notation for (1-acetyloxy-2-oxo-2-phenylethyl) acetate?
The canonical SMILES for (1-acetyloxy-2-oxo-2-phenylethyl) acetate is CC(=O)OC(OC(C)=O)C(=O)c1ccccc1.
What is the InChIKey of (1-acetyloxy-2-oxo-2-phenylethyl) acetate?
The InChIKey is LMFOAVVKMLWZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-8(13)16-12(17-9(2)14)11(15)10-6-4-3-5-7-10/h3-7,12H,1-2H3.
What are the key properties of (1-acetyloxy-2-oxo-2-phenylethyl) acetate?
(1-acetyloxy-2-oxo-2-phenylethyl) acetate has a molecular weight of 236.22 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-2-oxo-2-phenylethyl) acetate is sourced from PubChem (CID 569561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).