2-[2-oxo-2-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethoxy)ethyl]icos-4-enoic acid

C28H49NO6 — CID 74934283

About 2-[2-oxo-2-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethoxy)ethyl]icos-4-enoic acid

2-[2-oxo-2-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethoxy)ethyl]icos-4-enoic acid (PubChem CID 74934283) has the molecular formula C28H49NO6 and a molecular weight of 495.70 g/mol. Its IUPAC name is 2-[2-oxo-2-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethoxy)ethyl]icos-4-enoic acid.

Molecular Properties

• Compound Name: 2-[2-oxo-2-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethoxy)ethyl]icos-4-enoic acid
• PubChem CID: 74934283
• Molecular Formula: C28H49NO6
• Molecular Weight: 495.70 g/mol
• Exact Mass: 495.36
• IUPAC Name: 2-[2-oxo-2-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethoxy)ethyl]icos-4-enoic acid
• SMILES: CCCCCCCCCCCCCCCC=CCC(CC(=O)OCC12COCN1COC2)C(=O)O
• InChI: InChI=1S/C28H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(27(31)32)19-26(30)35-22-28-20-33-23-29(28)24-34-21-28/h16-17,25H,2-15,18-24H2,1H3,(H,31,32)
• InChIKey: JRAMIYMUAKPWJF-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.70
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethoxy)ethyl]icos-4-enoic acid?

The IUPAC name of 2-[2-oxo-2-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethoxy)ethyl]icos-4-enoic acid (CID 74934283) is 2-[2-oxo-2-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethoxy)ethyl]icos-4-enoic acid.

What is the SMILES notation for 2-[2-oxo-2-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethoxy)ethyl]icos-4-enoic acid?

The canonical SMILES for 2-[2-oxo-2-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethoxy)ethyl]icos-4-enoic acid is CCCCCCCCCCCCCCCC=CCC(CC(=O)OCC12COCN1COC2)C(=O)O.

What is the InChIKey of 2-[2-oxo-2-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethoxy)ethyl]icos-4-enoic acid?

The InChIKey is JRAMIYMUAKPWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(27(31)32)19-26(30)35-22-28-20-33-23-29(28)24-34-21-28/h16-17,25H,2-15,18-24H2,1H3,(H,31,32).

What are the key properties of 2-[2-oxo-2-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethoxy)ethyl]icos-4-enoic acid?

2-[2-oxo-2-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethoxy)ethyl]icos-4-enoic acid has a molecular weight of 495.70 g/mol, XLogP of 6.06, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-2-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-ylmethoxy)ethyl]icos-4-enoic acid is sourced from PubChem (CID 74934283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).