tert-butyl 3-[2-(hydroxymethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate

C26H48O10 — CID 11813332

About tert-butyl 3-[2-(hydroxymethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate

tert-butyl 3-[2-(hydroxymethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate (PubChem CID 11813332) has the molecular formula C26H48O10 and a molecular weight of 520.66 g/mol. Its IUPAC name is tert-butyl 3-[2-(hydroxymethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-(hydroxymethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate
• PubChem CID: 11813332
• Molecular Formula: C26H48O10
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.32
• IUPAC Name: tert-butyl 3-[2-(hydroxymethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCC(CO)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H48O10/c1-23(2,3)34-20(28)10-13-31-17-26(16-27,18-32-14-11-21(29)35-24(4,5)6)19-33-15-12-22(30)36-25(7,8)9/h27H,10-19H2,1-9H3
• InChIKey: WVGDIZFVGPDHFP-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 126.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(hydroxymethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-(hydroxymethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate (CID 11813332) is tert-butyl 3-[2-(hydroxymethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-(hydroxymethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-(hydroxymethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate is CC(C)(C)OC(=O)CCOCC(CO)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[2-(hydroxymethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate?

The InChIKey is WVGDIZFVGPDHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O10/c1-23(2,3)34-20(28)10-13-31-17-26(16-27,18-32-14-11-21(29)35-24(4,5)6)19-33-15-12-22(30)36-25(7,8)9/h27H,10-19H2,1-9H3.

What are the key properties of tert-butyl 3-[2-(hydroxymethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate?

tert-butyl 3-[2-(hydroxymethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate has a molecular weight of 520.66 g/mol, XLogP of 3.21, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-(hydroxymethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate is sourced from PubChem (CID 11813332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).