8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid

C34H58O14 — CID 169059619

About 8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid

8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid (PubChem CID 169059619) has the molecular formula C34H58O14 and a molecular weight of 690.82 g/mol. Its IUPAC name is 8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid.

Molecular Properties

• Compound Name: 8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid
• PubChem CID: 169059619
• Molecular Formula: C34H58O14
• Molecular Weight: 690.82 g/mol
• Exact Mass: 690.38
• IUPAC Name: 8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid
• SMILES: O=C(O)CCCCCCCOCC(COCCOOCCOOCCOOCCOCc1ccccc1)OCCCCCCCC(=O)O
• InChI: InChI=1S/C34H58O14/c35-33(36)16-10-3-1-5-12-18-39-29-32(42-19-13-6-2-4-11-17-34(37)38)30-41-21-23-44-46-25-27-48-47-26-24-45-43-22-20-40-28-31-14-8-7-9-15-31/h7-9,14-15,32H,1-6,10-13,16-30H2,(H,35,36)(H,37,38)
• InChIKey: IBDUTAZMXHFPKW-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 166.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.82
LogP ≤ 5	5.32
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid?

The IUPAC name of 8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid (CID 169059619) is 8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid.

What is the SMILES notation for 8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid?

The canonical SMILES for 8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid is O=C(O)CCCCCCCOCC(COCCOOCCOOCCOOCCOCc1ccccc1)OCCCCCCCC(=O)O.

What is the InChIKey of 8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid?

The InChIKey is IBDUTAZMXHFPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O14/c35-33(36)16-10-3-1-5-12-18-39-29-32(42-19-13-6-2-4-11-17-34(37)38)30-41-21-23-44-46-25-27-48-47-26-24-45-43-22-20-40-28-31-14-8-7-9-15-31/h7-9,14-15,32H,1-6,10-13,16-30H2,(H,35,36)(H,37,38).

What are the key properties of 8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid?

8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid has a molecular weight of 690.82 g/mol, XLogP of 5.32, 38 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoic acid is sourced from PubChem (CID 169059619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).