5-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl 3-(propan-2-ylamino)propanoate

C25H49NO8 — CID 149042269

About 5-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl 3-(propan-2-ylamino)propanoate

5-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl 3-(propan-2-ylamino)propanoate (PubChem CID 149042269) has the molecular formula C25H49NO8 and a molecular weight of 491.67 g/mol. Its IUPAC name is 5-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl 3-(propan-2-ylamino)propanoate.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl 3-(propan-2-ylamino)propanoate
• PubChem CID: 149042269
• Molecular Formula: C25H49NO8
• Molecular Weight: 491.67 g/mol
• Exact Mass: 491.35
• IUPAC Name: 5-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl 3-(propan-2-ylamino)propanoate
• SMILES: CC(C)NCCC(=O)OC(C)CCC(C)OCCOCCOCCOCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H49NO8/c1-20(2)26-12-10-23(27)33-22(4)9-8-21(3)32-19-18-31-17-16-30-15-14-29-13-11-24(28)34-25(5,6)7/h20-22,26H,8-19H2,1-7H3
• InChIKey: QHUZFTXXHOZNJJ-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.67
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl 3-(propan-2-ylamino)propanoate?

The IUPAC name of 5-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl 3-(propan-2-ylamino)propanoate (CID 149042269) is 5-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl 3-(propan-2-ylamino)propanoate.

What is the SMILES notation for 5-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl 3-(propan-2-ylamino)propanoate?

The canonical SMILES for 5-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl 3-(propan-2-ylamino)propanoate is CC(C)NCCC(=O)OC(C)CCC(C)OCCOCCOCCOCCC(=O)OC(C)(C)C.

What is the InChIKey of 5-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl 3-(propan-2-ylamino)propanoate?

The InChIKey is QHUZFTXXHOZNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO8/c1-20(2)26-12-10-23(27)33-22(4)9-8-21(3)32-19-18-31-17-16-30-15-14-29-13-11-24(28)34-25(5,6)7/h20-22,26H,8-19H2,1-7H3.

What are the key properties of 5-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl 3-(propan-2-ylamino)propanoate?

5-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl 3-(propan-2-ylamino)propanoate has a molecular weight of 491.67 g/mol, XLogP of 3.27, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]hexan-2-yl 3-(propan-2-ylamino)propanoate is sourced from PubChem (CID 149042269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).