[(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate

C₄₀H₆₈O₆ — CID 157007581

About [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate

[(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate (PubChem CID 157007581) has the molecular formula C₄₀H₆₈O₆ and a molecular weight of 644.98 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate
• PubChem CID: 157007581
• Molecular Formula: C₄₀H₆₈O₆
• Molecular Weight: 644.98 g/mol
• Exact Mass: 644.50
• IUPAC Name: [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate
• SMILES: CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C40H68O6/c1-4-5-30-37(41)31-26-22-18-14-10-6-7-11-15-19-23-27-32-39(43)45-34-38(42)35-46-40(44)33-28-24-20-16-12-8-9-13-17-21-25-29-36(2)3/h5-7,14-15,18-19,22,26,30,36-38,41-42H,4,8-13,16-17,20-21,23-25,27-29,31-35H2,1-3H3/b7-6-,18-14-,19-15-,26-22+,30-5-/t37?,38-/m0/s1
• InChIKey: UWZVPBLHQTYFJL-BXYFRDBPSA-N
• XLogP: 10.05
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.98
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The IUPAC name of [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate (CID 157007581) is [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate is CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The InChIKey is UWZVPBLHQTYFJL-BXYFRDBPSA-N. The full InChI is InChI=1S/C40H68O6/c1-4-5-30-37(41)31-26-22-18-14-10-6-7-11-15-19-23-27-32-39(43)45-34-38(42)35-46-40(44)33-28-24-20-16-12-8-9-13-17-21-25-29-36(2)3/h5-7,14-15,18-19,22,26,30,36-38,41-42H,4,8-13,16-17,20-21,23-25,27-29,31-35H2,1-3H3/b7-6-,18-14-,19-15-,26-22+,30-5-/t37?,38-/m0/s1.

What are the key properties of [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

[(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate has a molecular weight of 644.98 g/mol, XLogP of 10.05, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate is sourced from PubChem (CID 157007581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157007581 — identifiers, structure, computed properties (public domain)

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