4-pentyl-4H-1,3-oxazol-5-one

C₈H₁₃NO₂ — CID 91113418

About 4-pentyl-4H-1,3-oxazol-5-one

4-pentyl-4H-1,3-oxazol-5-one (PubChem CID 91113418) has the molecular formula C₈H₁₃NO₂ and a molecular weight of 155.20 g/mol. Its IUPAC name is 4-pentyl-4H-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 4-pentyl-4H-1,3-oxazol-5-one
• PubChem CID: 91113418
• Molecular Formula: C₈H₁₃NO₂
• Molecular Weight: 155.20 g/mol
• Exact Mass: 155.09
• IUPAC Name: 4-pentyl-4H-1,3-oxazol-5-one
• SMILES: CCCCCC1N=COC1=O
• InChI: InChI=1S/C8H13NO2/c1-2-3-4-5-7-8(10)11-6-9-7/h6-7H,2-5H2,1H3
• InChIKey: BAYBXHFDNXGCIX-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	155.20
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-4H-1,3-oxazol-5-one?

The IUPAC name of 4-pentyl-4H-1,3-oxazol-5-one (CID 91113418) is 4-pentyl-4H-1,3-oxazol-5-one.

What is the SMILES notation for 4-pentyl-4H-1,3-oxazol-5-one?

The canonical SMILES for 4-pentyl-4H-1,3-oxazol-5-one is CCCCCC1N=COC1=O.

What is the InChIKey of 4-pentyl-4H-1,3-oxazol-5-one?

The InChIKey is BAYBXHFDNXGCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-3-4-5-7-8(10)11-6-9-7/h6-7H,2-5H2,1H3.

What are the key properties of 4-pentyl-4H-1,3-oxazol-5-one?

4-pentyl-4H-1,3-oxazol-5-one has a molecular weight of 155.20 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-pentyl-4H-1,3-oxazol-5-one is sourced from PubChem (CID 91113418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91113418 — identifiers, structure, computed properties (public domain)

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