[3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate

C₄₉H₉₆O₄ — CID 23526474

About [3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate

[3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate (PubChem CID 23526474) has the molecular formula C₄₉H₉₆O₄ and a molecular weight of 749.30 g/mol. Its IUPAC name is [3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate.

Molecular Properties

• Compound Name: [3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate
• PubChem CID: 23526474
• Molecular Formula: C₄₉H₉₆O₄
• Molecular Weight: 749.30 g/mol
• Exact Mass: 748.73
• IUPAC Name: [3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCC(C)C(=O)OCCC(C)COC(=O)C(C)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H96O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-46(4)48(50)52-43-42-45(3)44-53-49(51)47(5)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h45-47H,6-44H2,1-5H3
• InChIKey: CJQIKRRVTAMRQX-UHFFFAOYSA-N
• XLogP: 16.45
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 43
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.30
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate?

The IUPAC name of [3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate (CID 23526474) is [3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate.

What is the SMILES notation for [3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate?

The canonical SMILES for [3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate is CCCCCCCCCCCCCCCCCCCC(C)C(=O)OCCC(C)COC(=O)C(C)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate?

The InChIKey is CJQIKRRVTAMRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96O4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-46(4)48(50)52-43-42-45(3)44-53-49(51)47(5)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h45-47H,6-44H2,1-5H3.

What are the key properties of [3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate?

[3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate has a molecular weight of 749.30 g/mol, XLogP of 16.45, 43 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate is sourced from PubChem (CID 23526474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 23526474 — identifiers, structure, computed properties (public domain)

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