tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoic acid

C22H44O12 — CID 160933856

About tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoic acid

tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoic acid (PubChem CID 160933856) has the molecular formula C22H44O12 and a molecular weight of 500.58 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoic acid
• PubChem CID: 160933856
• Molecular Formula: C22H44O12
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.28
• IUPAC Name: tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoic acid
• SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCO.O=C(O)CCOCCOCCOCCO
• InChI: InChI=1S/C13H26O6.C9H18O6/c1-13(2,3)19-12(15)4-6-16-8-10-18-11-9-17-7-5-14;10-2-4-14-6-8-15-7-5-13-3-1-9(11)12/h14H,4-11H2,1-3H3;10H,1-8H2,(H,11,12)
• InChIKey: STPSQRYLJMWZFZ-UHFFFAOYSA-N
• XLogP: 0.26
• TPSA: 159.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoic acid?

The IUPAC name of tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoic acid (CID 160933856) is tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoic acid?

The canonical SMILES for tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoic acid is CC(C)(C)OC(=O)CCOCCOCCOCCO.O=C(O)CCOCCOCCOCCO.

What is the InChIKey of tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoic acid?

The InChIKey is STPSQRYLJMWZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O6.C9H18O6/c1-13(2,3)19-12(15)4-6-16-8-10-18-11-9-17-7-5-14;10-2-4-14-6-8-15-7-5-13-3-1-9(11)12/h14H,4-11H2,1-3H3;10H,1-8H2,(H,11,12).

What are the key properties of tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoic acid?

tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoic acid has a molecular weight of 500.58 g/mol, XLogP of 0.26, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 160933856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).