Diethadione

C₈H₁₃NO₃ — CID 12798

About Diethadione

Diethadione (PubChem CID 12798) has the molecular formula C₈H₁₃NO₃ and a molecular weight of 171.20 g/mol. Its IUPAC name is 5,5-diethyl-1,3-oxazinane-2,4-dione.

Molecular Properties

• Compound Name: Diethadione
• PubChem CID: 12798
• Molecular Formula: C₈H₁₃NO₃
• Molecular Weight: 171.20 g/mol
• Exact Mass: 171.09
• IUPAC Name: 5,5-diethyl-1,3-oxazinane-2,4-dione
• SMILES: CCC1(CC)COC(=O)NC1=O
• InChI: InChI=1S/C8H13NO3/c1-3-8(4-2)5-12-7(11)9-6(8)10/h3-5H2,1-2H3,(H,9,10,11)
• InChIKey: ORTYMGHCFWKXHO-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	171.20
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Diethadione?

The IUPAC name of Diethadione (CID 12798) is 5,5-diethyl-1,3-oxazinane-2,4-dione.

What is the SMILES notation for Diethadione?

The canonical SMILES for Diethadione is CCC1(CC)COC(=O)NC1=O.

What is the InChIKey of Diethadione?

The InChIKey is ORTYMGHCFWKXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-8(4-2)5-12-7(11)9-6(8)10/h3-5H2,1-2H3,(H,9,10,11).

What are the key properties of Diethadione?

Diethadione has a molecular weight of 171.20 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Diethadione is sourced from PubChem (CID 12798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 12798 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3729 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.