4-[4-(3,3-dimethyloxiran-2-yl)-2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane

C25H44O4 — CID 143374694

About 4-[4-(3,3-dimethyloxiran-2-yl)-2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane

4-[4-(3,3-dimethyloxiran-2-yl)-2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 143374694) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is 4-[4-(3,3-dimethyloxiran-2-yl)-2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

• Compound Name: 4-[4-(3,3-dimethyloxiran-2-yl)-2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane
• PubChem CID: 143374694
• Molecular Formula: C25H44O4
• Molecular Weight: 408.62 g/mol
• Exact Mass: 408.32
• IUPAC Name: 4-[4-(3,3-dimethyloxiran-2-yl)-2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane
• SMILES: CC(CCOC(C)(CCC1OC1(C)C)C1CCC2(C)OC2C1)CCC1OC1(C)C
• InChI: InChI=1S/C25H44O4/c1-17(8-9-19-22(2,3)27-19)12-15-26-24(6,14-11-20-23(4,5)28-20)18-10-13-25(7)21(16-18)29-25/h17-21H,8-16H2,1-7H3
• InChIKey: CPFLIRAHSVKKFU-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 46.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.62
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,3-dimethyloxiran-2-yl)-2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane?

The IUPAC name of 4-[4-(3,3-dimethyloxiran-2-yl)-2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane (CID 143374694) is 4-[4-(3,3-dimethyloxiran-2-yl)-2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane.

What is the SMILES notation for 4-[4-(3,3-dimethyloxiran-2-yl)-2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane?

The canonical SMILES for 4-[4-(3,3-dimethyloxiran-2-yl)-2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane is CC(CCOC(C)(CCC1OC1(C)C)C1CCC2(C)OC2C1)CCC1OC1(C)C.

What is the InChIKey of 4-[4-(3,3-dimethyloxiran-2-yl)-2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane?

The InChIKey is CPFLIRAHSVKKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O4/c1-17(8-9-19-22(2,3)27-19)12-15-26-24(6,14-11-20-23(4,5)28-20)18-10-13-25(7)21(16-18)29-25/h17-21H,8-16H2,1-7H3.

What are the key properties of 4-[4-(3,3-dimethyloxiran-2-yl)-2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane?

4-[4-(3,3-dimethyloxiran-2-yl)-2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 408.62 g/mol, XLogP of 5.66, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,3-dimethyloxiran-2-yl)-2-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 143374694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).