9-[2-[4-[2-[4-[6-(5-dodecoxy-3-hydroxy-5-oxopentanoyl)oxyhexanoyloxymethyl]phenyl]ethynyl]phenyl]acetyl]oxynonanoic acid

C49H70O11 — CID 102261494

About 9-[2-[4-[2-[4-[6-(5-dodecoxy-3-hydroxy-5-oxopentanoyl)oxyhexanoyloxymethyl]phenyl]ethynyl]phenyl]acetyl]oxynonanoic acid

9-[2-[4-[2-[4-[6-(5-dodecoxy-3-hydroxy-5-oxopentanoyl)oxyhexanoyloxymethyl]phenyl]ethynyl]phenyl]acetyl]oxynonanoic acid (PubChem CID 102261494) has the molecular formula C49H70O11 and a molecular weight of 835.09 g/mol. Its IUPAC name is 9-[2-[4-[2-[4-[6-(5-dodecoxy-3-hydroxy-5-oxopentanoyl)oxyhexanoyloxymethyl]phenyl]ethynyl]phenyl]acetyl]oxynonanoic acid.

Molecular Properties

• Compound Name: 9-[2-[4-[2-[4-[6-(5-dodecoxy-3-hydroxy-5-oxopentanoyl)oxyhexanoyloxymethyl]phenyl]ethynyl]phenyl]acetyl]oxynonanoic acid
• PubChem CID: 102261494
• Molecular Formula: C49H70O11
• Molecular Weight: 835.09 g/mol
• Exact Mass: 834.49
• IUPAC Name: 9-[2-[4-[2-[4-[6-(5-dodecoxy-3-hydroxy-5-oxopentanoyl)oxyhexanoyloxymethyl]phenyl]ethynyl]phenyl]acetyl]oxynonanoic acid
• SMILES: CCCCCCCCCCCCOC(=O)CC(O)CC(=O)OCCCCCC(=O)OCc1ccc(C#Cc2ccc(CC(=O)OCCCCCCCCC(=O)O)cc2)cc1
• InChI: InChI=1S/C49H70O11/c1-2-3-4-5-6-7-8-10-13-19-34-58-48(55)37-44(50)38-49(56)59-35-20-15-17-22-46(53)60-39-43-31-27-41(28-32-43)24-23-40-25-29-42(30-26-40)36-47(54)57-33-18-14-11-9-12-16-21-45(51)52/h25-32,44,50H,2-22,33-39H2,1H3,(H,51,52)
• InChIKey: SXTAGERTFJXHNP-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 162.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.09
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-[2-[4-[6-(5-dodecoxy-3-hydroxy-5-oxopentanoyl)oxyhexanoyloxymethyl]phenyl]ethynyl]phenyl]acetyl]oxynonanoic acid?

The IUPAC name of 9-[2-[4-[2-[4-[6-(5-dodecoxy-3-hydroxy-5-oxopentanoyl)oxyhexanoyloxymethyl]phenyl]ethynyl]phenyl]acetyl]oxynonanoic acid (CID 102261494) is 9-[2-[4-[2-[4-[6-(5-dodecoxy-3-hydroxy-5-oxopentanoyl)oxyhexanoyloxymethyl]phenyl]ethynyl]phenyl]acetyl]oxynonanoic acid.

What is the SMILES notation for 9-[2-[4-[2-[4-[6-(5-dodecoxy-3-hydroxy-5-oxopentanoyl)oxyhexanoyloxymethyl]phenyl]ethynyl]phenyl]acetyl]oxynonanoic acid?

The canonical SMILES for 9-[2-[4-[2-[4-[6-(5-dodecoxy-3-hydroxy-5-oxopentanoyl)oxyhexanoyloxymethyl]phenyl]ethynyl]phenyl]acetyl]oxynonanoic acid is CCCCCCCCCCCCOC(=O)CC(O)CC(=O)OCCCCCC(=O)OCc1ccc(C#Cc2ccc(CC(=O)OCCCCCCCCC(=O)O)cc2)cc1.

What is the InChIKey of 9-[2-[4-[2-[4-[6-(5-dodecoxy-3-hydroxy-5-oxopentanoyl)oxyhexanoyloxymethyl]phenyl]ethynyl]phenyl]acetyl]oxynonanoic acid?

The InChIKey is SXTAGERTFJXHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H70O11/c1-2-3-4-5-6-7-8-10-13-19-34-58-48(55)37-44(50)38-49(56)59-35-20-15-17-22-46(53)60-39-43-31-27-41(28-32-43)24-23-40-25-29-42(30-26-40)36-47(54)57-33-18-14-11-9-12-16-21-45(51)52/h25-32,44,50H,2-22,33-39H2,1H3,(H,51,52).

What are the key properties of 9-[2-[4-[2-[4-[6-(5-dodecoxy-3-hydroxy-5-oxopentanoyl)oxyhexanoyloxymethyl]phenyl]ethynyl]phenyl]acetyl]oxynonanoic acid?

9-[2-[4-[2-[4-[6-(5-dodecoxy-3-hydroxy-5-oxopentanoyl)oxyhexanoyloxymethyl]phenyl]ethynyl]phenyl]acetyl]oxynonanoic acid has a molecular weight of 835.09 g/mol, XLogP of 9.74, 34 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[4-[2-[4-[6-(5-dodecoxy-3-hydroxy-5-oxopentanoyl)oxyhexanoyloxymethyl]phenyl]ethynyl]phenyl]acetyl]oxynonanoic acid is sourced from PubChem (CID 102261494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).