4-methyl-4-[3-methyl-3-[2-(3-methylbutoxy)-3-[(2-methylpropan-2-yl)oxy]propoxy]butoxy]pentanal

C23H46O5 — CID 121263414

About 4-methyl-4-[3-methyl-3-[2-(3-methylbutoxy)-3-[(2-methylpropan-2-yl)oxy]propoxy]butoxy]pentanal

4-methyl-4-[3-methyl-3-[2-(3-methylbutoxy)-3-[(2-methylpropan-2-yl)oxy]propoxy]butoxy]pentanal (PubChem CID 121263414) has the molecular formula C23H46O5 and a molecular weight of 402.62 g/mol. Its IUPAC name is 4-methyl-4-[3-methyl-3-[2-(3-methylbutoxy)-3-[(2-methylpropan-2-yl)oxy]propoxy]butoxy]pentanal.

Molecular Properties

• Compound Name: 4-methyl-4-[3-methyl-3-[2-(3-methylbutoxy)-3-[(2-methylpropan-2-yl)oxy]propoxy]butoxy]pentanal
• PubChem CID: 121263414
• Molecular Formula: C23H46O5
• Molecular Weight: 402.62 g/mol
• Exact Mass: 402.33
• IUPAC Name: 4-methyl-4-[3-methyl-3-[2-(3-methylbutoxy)-3-[(2-methylpropan-2-yl)oxy]propoxy]butoxy]pentanal
• SMILES: CC(C)CCOC(COC(C)(C)C)COC(C)(C)CCOC(C)(C)CCC=O
• InChI: InChI=1S/C23H46O5/c1-19(2)11-15-25-20(17-27-21(3,4)5)18-28-23(8,9)13-16-26-22(6,7)12-10-14-24/h14,19-20H,10-13,15-18H2,1-9H3
• InChIKey: KIPPKOXETVUJRC-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[3-methyl-3-[2-(3-methylbutoxy)-3-[(2-methylpropan-2-yl)oxy]propoxy]butoxy]pentanal?

The IUPAC name of 4-methyl-4-[3-methyl-3-[2-(3-methylbutoxy)-3-[(2-methylpropan-2-yl)oxy]propoxy]butoxy]pentanal (CID 121263414) is 4-methyl-4-[3-methyl-3-[2-(3-methylbutoxy)-3-[(2-methylpropan-2-yl)oxy]propoxy]butoxy]pentanal.

What is the SMILES notation for 4-methyl-4-[3-methyl-3-[2-(3-methylbutoxy)-3-[(2-methylpropan-2-yl)oxy]propoxy]butoxy]pentanal?

The canonical SMILES for 4-methyl-4-[3-methyl-3-[2-(3-methylbutoxy)-3-[(2-methylpropan-2-yl)oxy]propoxy]butoxy]pentanal is CC(C)CCOC(COC(C)(C)C)COC(C)(C)CCOC(C)(C)CCC=O.

What is the InChIKey of 4-methyl-4-[3-methyl-3-[2-(3-methylbutoxy)-3-[(2-methylpropan-2-yl)oxy]propoxy]butoxy]pentanal?

The InChIKey is KIPPKOXETVUJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O5/c1-19(2)11-15-25-20(17-27-21(3,4)5)18-28-23(8,9)13-16-26-22(6,7)12-10-14-24/h14,19-20H,10-13,15-18H2,1-9H3.

What are the key properties of 4-methyl-4-[3-methyl-3-[2-(3-methylbutoxy)-3-[(2-methylpropan-2-yl)oxy]propoxy]butoxy]pentanal?

4-methyl-4-[3-methyl-3-[2-(3-methylbutoxy)-3-[(2-methylpropan-2-yl)oxy]propoxy]butoxy]pentanal has a molecular weight of 402.62 g/mol, XLogP of 5.19, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-4-[3-methyl-3-[2-(3-methylbutoxy)-3-[(2-methylpropan-2-yl)oxy]propoxy]butoxy]pentanal is sourced from PubChem (CID 121263414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).