1,3-bis[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2,2-bis[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]propane

C29H60O8 — CID 122607174

About 1,3-bis[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2,2-bis[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]propane

1,3-bis[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2,2-bis[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]propane (PubChem CID 122607174) has the molecular formula C29H60O8 and a molecular weight of 536.79 g/mol. Its IUPAC name is 1,3-bis[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2,2-bis[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]propane.

Molecular Properties

• Compound Name: 1,3-bis[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2,2-bis[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]propane
• PubChem CID: 122607174
• Molecular Formula: C29H60O8
• Molecular Weight: 536.79 g/mol
• Exact Mass: 536.43
• IUPAC Name: 1,3-bis[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2,2-bis[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]propane
• SMILES: CC(C)(C)OCCOCC(COCCOC(C)(C)C)(COCCOC(C)(C)C)COCCOC(C)(C)C
• InChI: InChI=1S/C29H60O8/c1-25(2,3)34-17-13-30-21-29(22-31-14-18-35-26(4,5)6,23-32-15-19-36-27(7,8)9)24-33-16-20-37-28(10,11)12/h13-24H2,1-12H3
• InChIKey: XTXGINFHGPCRJZ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.79
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2,2-bis[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]propane?

The IUPAC name of 1,3-bis[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2,2-bis[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]propane (CID 122607174) is 1,3-bis[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2,2-bis[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]propane.

What is the SMILES notation for 1,3-bis[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2,2-bis[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]propane?

The canonical SMILES for 1,3-bis[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2,2-bis[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]propane is CC(C)(C)OCCOCC(COCCOC(C)(C)C)(COCCOC(C)(C)C)COCCOC(C)(C)C.

What is the InChIKey of 1,3-bis[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2,2-bis[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]propane?

The InChIKey is XTXGINFHGPCRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60O8/c1-25(2,3)34-17-13-30-21-29(22-31-14-18-35-26(4,5)6,23-32-15-19-36-27(7,8)9)24-33-16-20-37-28(10,11)12/h13-24H2,1-12H3.

What are the key properties of 1,3-bis[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2,2-bis[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]propane?

1,3-bis[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2,2-bis[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]propane has a molecular weight of 536.79 g/mol, XLogP of 5.30, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2,2-bis[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]propane is sourced from PubChem (CID 122607174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).