5-[4-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C38H46O13 — CID 159496593

About 5-[4-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[4-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 159496593) has the molecular formula C38H46O13 and a molecular weight of 710.77 g/mol. Its IUPAC name is 5-[4-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[4-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 159496593
• Molecular Formula: C38H46O13
• Molecular Weight: 710.77 g/mol
• Exact Mass: 710.29
• IUPAC Name: 5-[4-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: CCOCCOCCOCCOCCOCCOCCOCCCC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
• InChI: InChI=1S/C38H46O13/c1-2-44-12-13-46-16-17-48-20-21-50-23-22-49-19-18-47-15-14-45-11-3-4-34(41)27-5-8-30(33(24-27)38(42)43)37-31-9-6-28(39)25-35(31)51-36-26-29(40)7-10-32(36)37/h5-10,24-26,39H,2-4,11-23H2,1H3,(H,42,43)
• InChIKey: OAVFPSNDTFSBNJ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 169.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.77
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[4-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 159496593) is 5-[4-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[4-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[4-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CCOCCOCCOCCOCCOCCOCCOCCCC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.

What is the InChIKey of 5-[4-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is OAVFPSNDTFSBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O13/c1-2-44-12-13-46-16-17-48-20-21-50-23-22-49-19-18-47-15-14-45-11-3-4-34(41)27-5-8-30(33(24-27)38(42)43)37-31-9-6-28(39)25-35(31)51-36-26-29(40)7-10-32(36)37/h5-10,24-26,39H,2-4,11-23H2,1H3,(H,42,43).

What are the key properties of 5-[4-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[4-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 710.77 g/mol, XLogP of 5.07, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 159496593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).