[(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hydroxypropyl] tetracosanoate

C49H92O5 — CID 53478563

About [(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hydroxypropyl] tetracosanoate

[(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hydroxypropyl] tetracosanoate (PubChem CID 53478563) has the molecular formula C49H92O5 and a molecular weight of 761.27 g/mol. Its IUPAC name is [(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hydroxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hydroxypropyl] tetracosanoate
• PubChem CID: 53478563
• Molecular Formula: C49H92O5
• Molecular Weight: 761.27 g/mol
• Exact Mass: 760.69
• IUPAC Name: [(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hydroxypropyl] tetracosanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H92O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(51)53-46-47(45-50)54-49(52)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,47,50H,3-11,13,15-17,19,21-46H2,1-2H3/b14-12-,20-18-/t47-/m0/s1
• InChIKey: JUSASRVQPPNJLE-XVFQAYOKSA-N
• XLogP: 15.41
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 44
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.27
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hydroxypropyl] tetracosanoate?

The IUPAC name of [(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hydroxypropyl] tetracosanoate (CID 53478563) is [(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hydroxypropyl] tetracosanoate.

What is the SMILES notation for [(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hydroxypropyl] tetracosanoate?

The canonical SMILES for [(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hydroxypropyl] tetracosanoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hydroxypropyl] tetracosanoate?

The InChIKey is JUSASRVQPPNJLE-XVFQAYOKSA-N. The full InChI is InChI=1S/C49H92O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(51)53-46-47(45-50)54-49(52)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,47,50H,3-11,13,15-17,19,21-46H2,1-2H3/b14-12-,20-18-/t47-/m0/s1.

What are the key properties of [(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hydroxypropyl] tetracosanoate?

[(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hydroxypropyl] tetracosanoate has a molecular weight of 761.27 g/mol, XLogP of 15.41, 44 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-hydroxypropyl] tetracosanoate is sourced from PubChem (CID 53478563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).