4-[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid

C20H34N2O6 — CID 142461302

About 4-[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid

4-[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid (PubChem CID 142461302) has the molecular formula C20H34N2O6 and a molecular weight of 398.50 g/mol. Its IUPAC name is 4-[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid
• PubChem CID: 142461302
• Molecular Formula: C20H34N2O6
• Molecular Weight: 398.50 g/mol
• Exact Mass: 398.24
• IUPAC Name: 4-[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid
• SMILES: CCCCCC1=NCC(CCCCC)ON1C(=O)CCOC(=O)CCC(=O)O
• InChI: InChI=1S/C20H34N2O6/c1-3-5-7-9-16-15-21-17(10-8-6-4-2)22(28-16)18(23)13-14-27-20(26)12-11-19(24)25/h16H,3-15H2,1-2H3,(H,24,25)
• InChIKey: UBCOSGUYTZNMHK-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 105.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.50
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid (CID 142461302) is 4-[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid is CCCCCC1=NCC(CCCCC)ON1C(=O)CCOC(=O)CCC(=O)O.

What is the InChIKey of 4-[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid?

The InChIKey is UBCOSGUYTZNMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O6/c1-3-5-7-9-16-15-21-17(10-8-6-4-2)22(28-16)18(23)13-14-27-20(26)12-11-19(24)25/h16H,3-15H2,1-2H3,(H,24,25).

What are the key properties of 4-[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid?

4-[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid has a molecular weight of 398.50 g/mol, XLogP of 3.49, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3,6-dipentyl-5,6-dihydro-1,2,4-oxadiazin-2-yl)-3-oxopropoxy]-4-oxobutanoic acid is sourced from PubChem (CID 142461302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).