3-[[2-(2-acetyloxybenzoyl)oxy-4-icosa-5,8,11,14,17-pentaenoyloxy-3,3-dimethylbutanoyl]amino]propanoic acid

C38H51NO9 — CID 123436622

About 3-[[2-(2-acetyloxybenzoyl)oxy-4-icosa-5,8,11,14,17-pentaenoyloxy-3,3-dimethylbutanoyl]amino]propanoic acid

3-[[2-(2-acetyloxybenzoyl)oxy-4-icosa-5,8,11,14,17-pentaenoyloxy-3,3-dimethylbutanoyl]amino]propanoic acid (PubChem CID 123436622) has the molecular formula C38H51NO9 and a molecular weight of 665.82 g/mol. Its IUPAC name is 3-[[2-(2-acetyloxybenzoyl)oxy-4-icosa-5,8,11,14,17-pentaenoyloxy-3,3-dimethylbutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-(2-acetyloxybenzoyl)oxy-4-icosa-5,8,11,14,17-pentaenoyloxy-3,3-dimethylbutanoyl]amino]propanoic acid
• PubChem CID: 123436622
• Molecular Formula: C38H51NO9
• Molecular Weight: 665.82 g/mol
• Exact Mass: 665.36
• IUPAC Name: 3-[[2-(2-acetyloxybenzoyl)oxy-4-icosa-5,8,11,14,17-pentaenoyloxy-3,3-dimethylbutanoyl]amino]propanoic acid
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(C)(C)C(OC(=O)c1ccccc1OC(C)=O)C(=O)NCCC(=O)O
• InChI: InChI=1S/C38H51NO9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-34(43)46-29-38(3,4)35(36(44)39-28-27-33(41)42)48-37(45)31-24-22-23-25-32(31)47-30(2)40/h6-7,9-10,12-13,15-16,18-19,22-25,35H,5,8,11,14,17,20-21,26-29H2,1-4H3,(H,39,44)(H,41,42)
• InChIKey: WPHDHLMFBYQBAF-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 145.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.82
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-acetyloxybenzoyl)oxy-4-icosa-5,8,11,14,17-pentaenoyloxy-3,3-dimethylbutanoyl]amino]propanoic acid?

The IUPAC name of 3-[[2-(2-acetyloxybenzoyl)oxy-4-icosa-5,8,11,14,17-pentaenoyloxy-3,3-dimethylbutanoyl]amino]propanoic acid (CID 123436622) is 3-[[2-(2-acetyloxybenzoyl)oxy-4-icosa-5,8,11,14,17-pentaenoyloxy-3,3-dimethylbutanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-(2-acetyloxybenzoyl)oxy-4-icosa-5,8,11,14,17-pentaenoyloxy-3,3-dimethylbutanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-(2-acetyloxybenzoyl)oxy-4-icosa-5,8,11,14,17-pentaenoyloxy-3,3-dimethylbutanoyl]amino]propanoic acid is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(C)(C)C(OC(=O)c1ccccc1OC(C)=O)C(=O)NCCC(=O)O.

What is the InChIKey of 3-[[2-(2-acetyloxybenzoyl)oxy-4-icosa-5,8,11,14,17-pentaenoyloxy-3,3-dimethylbutanoyl]amino]propanoic acid?

The InChIKey is WPHDHLMFBYQBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51NO9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-34(43)46-29-38(3,4)35(36(44)39-28-27-33(41)42)48-37(45)31-24-22-23-25-32(31)47-30(2)40/h6-7,9-10,12-13,15-16,18-19,22-25,35H,5,8,11,14,17,20-21,26-29H2,1-4H3,(H,39,44)(H,41,42).

What are the key properties of 3-[[2-(2-acetyloxybenzoyl)oxy-4-icosa-5,8,11,14,17-pentaenoyloxy-3,3-dimethylbutanoyl]amino]propanoic acid?

3-[[2-(2-acetyloxybenzoyl)oxy-4-icosa-5,8,11,14,17-pentaenoyloxy-3,3-dimethylbutanoyl]amino]propanoic acid has a molecular weight of 665.82 g/mol, XLogP of 7.22, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-acetyloxybenzoyl)oxy-4-icosa-5,8,11,14,17-pentaenoyloxy-3,3-dimethylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 123436622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).