(5S)-5-hexadecanoyloxyoctadecanoic acid

C₃₄H₆₆O₄ — CID 124641662

About (5S)-5-hexadecanoyloxyoctadecanoic acid

(5S)-5-hexadecanoyloxyoctadecanoic acid (PubChem CID 124641662) has the molecular formula C₃₄H₆₆O₄ and a molecular weight of 538.90 g/mol. Its IUPAC name is (5S)-5-hexadecanoyloxyoctadecanoic acid.

Molecular Properties

• Compound Name: (5S)-5-hexadecanoyloxyoctadecanoic acid
• PubChem CID: 124641662
• Molecular Formula: C₃₄H₆₆O₄
• Molecular Weight: 538.90 g/mol
• Exact Mass: 538.50
• IUPAC Name: (5S)-5-hexadecanoyloxyoctadecanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCCCC)CCCC(=O)O
• InChI: InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31-34(37)38-32(29-27-30-33(35)36)28-25-23-21-19-17-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36)/t32-/m0/s1
• InChIKey: QBGKCWKQYJQHJX-YTTGMZPUSA-N
• XLogP: 11.34
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 31
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.90
LogP ≤ 5	11.34
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 (5S)-5-hexadecanoyloxyoctadecanoic acid?

The IUPAC name of (5S)-5-hexadecanoyloxyoctadecanoic acid (CID 124641662) is (5S)-5-hexadecanoyloxyoctadecanoic acid.

What is the SMILES notation for (5S)-5-hexadecanoyloxyoctadecanoic acid?

The canonical SMILES for (5S)-5-hexadecanoyloxyoctadecanoic acid is CCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCCCC)CCCC(=O)O.

What is the InChIKey of (5S)-5-hexadecanoyloxyoctadecanoic acid?

The InChIKey is QBGKCWKQYJQHJX-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31-34(37)38-32(29-27-30-33(35)36)28-25-23-21-19-17-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36)/t32-/m0/s1.

What are the key properties of (5S)-5-hexadecanoyloxyoctadecanoic acid?

(5S)-5-hexadecanoyloxyoctadecanoic acid has a molecular weight of 538.90 g/mol, XLogP of 11.34, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-hexadecanoyloxyoctadecanoic acid is sourced from PubChem (CID 124641662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 124641662 — identifiers, structure, computed properties (public domain)

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