3,5-diacetyloxane-2,4,6-trione

C9H8O6 — CID 540476

IUPAC3,5-diacetyloxane-2,4,6-trione
SMILESCC(=O)C1C(=O)OC(=O)C(C(C)=O)C1=O
InChIInChI=1S/C9H8O6/c1-3(10)5-7(12)6(4(2)11)9(14)15-8(5)13/h5-6H,1-2H3
InChIKeyQXEVSCSWJUZNSA-UHFFFAOYSA-N
MW212.16 g/mol
LogP-0.95
Rot. Bonds2

About 3,5-diacetyloxane-2,4,6-trione

3,5-diacetyloxane-2,4,6-trione (PubChem CID 540476) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is 3,5-diacetyloxane-2,4,6-trione.

Molecular Properties

Compound Name3,5-diacetyloxane-2,4,6-trione
PubChem CID540476
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Name3,5-diacetyloxane-2,4,6-trione
SMILESCC(=O)C1C(=O)OC(=O)C(C(C)=O)C1=O
InChIInChI=1S/C9H8O6/c1-3(10)5-7(12)6(4(2)11)9(14)15-8(5)13/h5-6H,1-2H3
InChIKeyQXEVSCSWJUZNSA-UHFFFAOYSA-N
XLogP-0.95
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3,5-diacetyloxane-2,4,6-trione?
The IUPAC name of 3,5-diacetyloxane-2,4,6-trione (CID 540476) is 3,5-diacetyloxane-2,4,6-trione.
What is the SMILES notation for 3,5-diacetyloxane-2,4,6-trione?
The canonical SMILES for 3,5-diacetyloxane-2,4,6-trione is CC(=O)C1C(=O)OC(=O)C(C(C)=O)C1=O.
What is the InChIKey of 3,5-diacetyloxane-2,4,6-trione?
The InChIKey is QXEVSCSWJUZNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6/c1-3(10)5-7(12)6(4(2)11)9(14)15-8(5)13/h5-6H,1-2H3.
What are the key properties of 3,5-diacetyloxane-2,4,6-trione?
3,5-diacetyloxane-2,4,6-trione has a molecular weight of 212.16 g/mol, XLogP of -0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diacetyloxane-2,4,6-trione is sourced from PubChem (CID 540476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).