2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid

C40H56O9 — CID 101371720

About 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 101371720) has the molecular formula C40H56O9 and a molecular weight of 680.88 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 101371720
• Molecular Formula: C40H56O9
• Molecular Weight: 680.88 g/mol
• Exact Mass: 680.39
• IUPAC Name: 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
• SMILES: CCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCC)cc3)c(OCCOCCOCCOCCOCC(=O)O)c2)cc1
• InChI: InChI=1S/C40H56O9/c1-3-5-7-9-21-47-36-16-11-33(12-17-36)35-15-20-38(34-13-18-37(19-14-34)48-22-10-8-6-4-2)39(31-35)49-30-29-45-26-25-43-23-24-44-27-28-46-32-40(41)42/h11-20,31H,3-10,21-30,32H2,1-2H3,(H,41,42)
• InChIKey: XLWRBJRYBPGSGA-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 101.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 29
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.88
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
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 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid (CID 101371720) is 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid is CCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCC)cc3)c(OCCOCCOCCOCCOCC(=O)O)c2)cc1.

What is the InChIKey of 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid?

The InChIKey is XLWRBJRYBPGSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O9/c1-3-5-7-9-21-47-36-16-11-33(12-17-36)35-15-20-38(34-13-18-37(19-14-34)48-22-10-8-6-4-2)39(31-35)49-30-29-45-26-25-43-23-24-44-27-28-46-32-40(41)42/h11-20,31H,3-10,21-30,32H2,1-2H3,(H,41,42).

What are the key properties of 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid?

2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 680.88 g/mol, XLogP of 8.47, 29 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2,5-bis(4-hexoxyphenyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 101371720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).