9-henicosanoyloxytricosanoic acid

C₄₄H₈₆O₄ — CID 138118110

About 9-henicosanoyloxytricosanoic acid

9-henicosanoyloxytricosanoic acid (PubChem CID 138118110) has the molecular formula C₄₄H₈₆O₄ and a molecular weight of 679.17 g/mol. Its IUPAC name is 9-henicosanoyloxytricosanoic acid.

Molecular Properties

• Compound Name: 9-henicosanoyloxytricosanoic acid
• PubChem CID: 138118110
• Molecular Formula: C₄₄H₈₆O₄
• Molecular Weight: 679.17 g/mol
• Exact Mass: 678.65
• IUPAC Name: 9-henicosanoyloxytricosanoic acid
• SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CCCCCCCC(=O)O
• InChI: InChI=1S/C44H86O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-33-37-41-44(47)48-42(39-35-31-29-32-36-40-43(45)46)38-34-30-27-25-23-16-14-12-10-8-6-4-2/h42H,3-41H2,1-2H3,(H,45,46)
• InChIKey: AHGSDKPURDCZGD-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 41
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.17
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-henicosanoyloxytricosanoic acid?

The IUPAC name of 9-henicosanoyloxytricosanoic acid (CID 138118110) is 9-henicosanoyloxytricosanoic acid.

What is the SMILES notation for 9-henicosanoyloxytricosanoic acid?

The canonical SMILES for 9-henicosanoyloxytricosanoic acid is CCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CCCCCCCC(=O)O.

What is the InChIKey of 9-henicosanoyloxytricosanoic acid?

The InChIKey is AHGSDKPURDCZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-33-37-41-44(47)48-42(39-35-31-29-32-36-40-43(45)46)38-34-30-27-25-23-16-14-12-10-8-6-4-2/h42H,3-41H2,1-2H3,(H,45,46).

What are the key properties of 9-henicosanoyloxytricosanoic acid?

9-henicosanoyloxytricosanoic acid has a molecular weight of 679.17 g/mol, XLogP of 15.24, 41 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-henicosanoyloxytricosanoic acid is sourced from PubChem (CID 138118110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138118110 — identifiers, structure, computed properties (public domain)

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