6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid

C34H42O13 — CID 170523791

About 6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid

6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid (PubChem CID 170523791) has the molecular formula C34H42O13 and a molecular weight of 658.70 g/mol. Its IUPAC name is 6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid
• PubChem CID: 170523791
• Molecular Formula: C34H42O13
• Molecular Weight: 658.70 g/mol
• Exact Mass: 658.26
• IUPAC Name: 6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid
• SMILES: O=C(O)CCCCC(=O)OCCCCOC(=O)c1ccc(C(=O)OCCCCOC(=O)c2ccc(C(=O)OCCCCO)cc2)cc1
• InChI: InChI=1S/C34H42O13/c35-19-3-4-21-44-31(39)25-11-13-27(14-12-25)33(41)46-23-7-8-24-47-34(42)28-17-15-26(16-18-28)32(40)45-22-6-5-20-43-30(38)10-2-1-9-29(36)37/h11-18,35H,1-10,19-24H2,(H,36,37)
• InChIKey: NQNFBIKVKUAYTG-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 189.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.70
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid?

The IUPAC name of 6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid (CID 170523791) is 6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid.

What is the SMILES notation for 6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid?

The canonical SMILES for 6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid is O=C(O)CCCCC(=O)OCCCCOC(=O)c1ccc(C(=O)OCCCCOC(=O)c2ccc(C(=O)OCCCCO)cc2)cc1.

What is the InChIKey of 6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid?

The InChIKey is NQNFBIKVKUAYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O13/c35-19-3-4-21-44-31(39)25-11-13-27(14-12-25)33(41)46-23-7-8-24-47-34(42)28-17-15-26(16-18-28)32(40)45-22-6-5-20-43-30(38)10-2-1-9-29(36)37/h11-18,35H,1-10,19-24H2,(H,36,37).

What are the key properties of 6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid?

6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid has a molecular weight of 658.70 g/mol, XLogP of 4.54, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid is sourced from PubChem (CID 170523791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).