3-[3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoic acid

C27H44O10 — CID 67511805

About 3-[3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoic acid

3-[3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoic acid (PubChem CID 67511805) has the molecular formula C27H44O10 and a molecular weight of 528.64 g/mol. Its IUPAC name is 3-[3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoic acid
• PubChem CID: 67511805
• Molecular Formula: C27H44O10
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.29
• IUPAC Name: 3-[3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C27H44O10/c1-27(2,3)37-25(28)9-11-32-13-15-34-17-19-36-21-20-35-18-16-33-14-12-31-10-5-7-23-6-4-8-24(22-23)26(29)30/h4,6,8,22H,5,7,9-21H2,1-3H3,(H,29,30)
• InChIKey: UPRZGZQSOJHQPY-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 118.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	3.15
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 3-[3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoic acid?

The IUPAC name of 3-[3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoic acid (CID 67511805) is 3-[3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoic acid.

What is the SMILES notation for 3-[3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoic acid?

The canonical SMILES for 3-[3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoic acid is CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCCc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoic acid?

The InChIKey is UPRZGZQSOJHQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O10/c1-27(2,3)37-25(28)9-11-32-13-15-34-17-19-36-21-20-35-18-16-33-14-12-31-10-5-7-23-6-4-8-24(22-23)26(29)30/h4,6,8,22H,5,7,9-21H2,1-3H3,(H,29,30).

What are the key properties of 3-[3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoic acid?

3-[3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoic acid has a molecular weight of 528.64 g/mol, XLogP of 3.15, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]benzoic acid is sourced from PubChem (CID 67511805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).