ethane;5-methyl-3-[5-(2-phenoxyethoxy)pentyl]-1,2-oxazole

C21H35NO3 — CID 171070498

About ethane;5-methyl-3-[5-(2-phenoxyethoxy)pentyl]-1,2-oxazole

ethane;5-methyl-3-[5-(2-phenoxyethoxy)pentyl]-1,2-oxazole (PubChem CID 171070498) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is ethane;5-methyl-3-[5-(2-phenoxyethoxy)pentyl]-1,2-oxazole.

Molecular Properties

• Compound Name: ethane;5-methyl-3-[5-(2-phenoxyethoxy)pentyl]-1,2-oxazole
• PubChem CID: 171070498
• Molecular Formula: C21H35NO3
• Molecular Weight: 349.52 g/mol
• Exact Mass: 349.26
• IUPAC Name: ethane;5-methyl-3-[5-(2-phenoxyethoxy)pentyl]-1,2-oxazole
• SMILES: CC.CC.Cc1cc(CCCCCOCCOc2ccccc2)no1
• InChI: InChI=1S/C17H23NO3.2C2H6/c1-15-14-16(18-21-15)8-4-3-7-11-19-12-13-20-17-9-5-2-6-10-17;2*1-2/h2,5-6,9-10,14H,3-4,7-8,11-13H2,1H3;2*1-2H3
• InChIKey: AADBBNSGJGUWSO-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 44.49 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	349.52
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-3-[5-(2-phenoxyethoxy)pentyl]-1,2-oxazole?

The IUPAC name of ethane;5-methyl-3-[5-(2-phenoxyethoxy)pentyl]-1,2-oxazole (CID 171070498) is ethane;5-methyl-3-[5-(2-phenoxyethoxy)pentyl]-1,2-oxazole.

What is the SMILES notation for ethane;5-methyl-3-[5-(2-phenoxyethoxy)pentyl]-1,2-oxazole?

The canonical SMILES for ethane;5-methyl-3-[5-(2-phenoxyethoxy)pentyl]-1,2-oxazole is CC.CC.Cc1cc(CCCCCOCCOc2ccccc2)no1.

What is the InChIKey of ethane;5-methyl-3-[5-(2-phenoxyethoxy)pentyl]-1,2-oxazole?

The InChIKey is AADBBNSGJGUWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3.2C2H6/c1-15-14-16(18-21-15)8-4-3-7-11-19-12-13-20-17-9-5-2-6-10-17;2*1-2/h2,5-6,9-10,14H,3-4,7-8,11-13H2,1H3;2*1-2H3.

What are the key properties of ethane;5-methyl-3-[5-(2-phenoxyethoxy)pentyl]-1,2-oxazole?

ethane;5-methyl-3-[5-(2-phenoxyethoxy)pentyl]-1,2-oxazole has a molecular weight of 349.52 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-methyl-3-[5-(2-phenoxyethoxy)pentyl]-1,2-oxazole is sourced from PubChem (CID 171070498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).