pentane-2,3-dione

C5H8O2 — CID 11747

About pentane-2,3-dione

pentane-2,3-dione (PubChem CID 11747) has the molecular formula C5H8O2 and a molecular weight of 100.12 g/mol. Its IUPAC name is pentane-2,3-dione.

Molecular Properties

• Compound Name: pentane-2,3-dione
• PubChem CID: 11747
• Molecular Formula: C5H8O2
• Molecular Weight: 100.12 g/mol
• Exact Mass: 100.05
• IUPAC Name: pentane-2,3-dione
• SMILES: CCC(=O)C(C)=O
• InChI: InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3
• InChIKey: TZMFJUDUGYTVRY-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 7
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	100.12
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentane-2,3-dione?

The IUPAC name of pentane-2,3-dione (CID 11747) is pentane-2,3-dione.

What is the SMILES notation for pentane-2,3-dione?

The canonical SMILES for pentane-2,3-dione is CCC(=O)C(C)=O.

What is the InChIKey of pentane-2,3-dione?

The InChIKey is TZMFJUDUGYTVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3.

What are the key properties of pentane-2,3-dione?

pentane-2,3-dione has a molecular weight of 100.12 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for pentane-2,3-dione is sourced from PubChem (CID 11747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).