acetyloxycarbonyl acetate

C5H6O5 — CID 13469549

IUPACacetyloxycarbonyl acetate
SMILESCC(=O)OC(=O)OC(C)=O
InChIInChI=1S/C5H6O5/c1-3(6)9-5(8)10-4(2)7/h1-2H3
InChIKeyOVMHABLOXWFPMV-UHFFFAOYSA-N
MW146.10 g/mol
LogP0.23
Rot. Bonds

About acetyloxycarbonyl acetate

acetyloxycarbonyl acetate (PubChem CID 13469549) has the molecular formula C5H6O5 and a molecular weight of 146.10 g/mol. Its IUPAC name is acetyloxycarbonyl acetate.

Molecular Properties

Compound Nameacetyloxycarbonyl acetate
PubChem CID13469549
Molecular FormulaC5H6O5
Molecular Weight146.10 g/mol
Exact Mass146.02
IUPAC Nameacetyloxycarbonyl acetate
SMILESCC(=O)OC(=O)OC(C)=O
InChIInChI=1S/C5H6O5/c1-3(6)9-5(8)10-4(2)7/h1-2H3
InChIKeyOVMHABLOXWFPMV-UHFFFAOYSA-N
XLogP0.23
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.10
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetyloxycarbonyl 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 acetyloxycarbonyl acetate?
The IUPAC name of acetyloxycarbonyl acetate (CID 13469549) is acetyloxycarbonyl acetate.
What is the SMILES notation for acetyloxycarbonyl acetate?
The canonical SMILES for acetyloxycarbonyl acetate is CC(=O)OC(=O)OC(C)=O.
What is the InChIKey of acetyloxycarbonyl acetate?
The InChIKey is OVMHABLOXWFPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O5/c1-3(6)9-5(8)10-4(2)7/h1-2H3.
What are the key properties of acetyloxycarbonyl acetate?
acetyloxycarbonyl acetate has a molecular weight of 146.10 g/mol, XLogP of 0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxycarbonyl acetate is sourced from PubChem (CID 13469549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).