[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropyl] hexatriacontanoate

C76H136O6 — CID 165322194

About [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropyl] hexatriacontanoate

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropyl] hexatriacontanoate (PubChem CID 165322194) has the molecular formula C76H136O6 and a molecular weight of 1145.92 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropyl] hexatriacontanoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropyl] hexatriacontanoate
• PubChem CID: 165322194
• Molecular Formula: C76H136O6
• Molecular Weight: 1145.92 g/mol
• Exact Mass: 1145.03
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropyl] hexatriacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C76H136O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-47-49-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-50-48-45-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28,45,48,52,55,61,64,73H,4-7,9-10,12-16,18-19,21-25,27,29-44,46-47,49-51,53-54,56-60,62-63,65-72H2,1-3H3/b11-8-,20-17-,28-26-,48-45-,55-52-,64-61-
• InChIKey: XKDIRGDXJUWOCJ-LQTPQURBSA-N
• XLogP: 24.84
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 66
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.92
LogP ≤ 5	24.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropyl] hexatriacontanoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropyl] hexatriacontanoate (CID 165322194) is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropyl] hexatriacontanoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropyl] hexatriacontanoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropyl] hexatriacontanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropyl] hexatriacontanoate?

The InChIKey is XKDIRGDXJUWOCJ-LQTPQURBSA-N. The full InChI is InChI=1S/C76H136O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-47-49-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-50-48-45-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28,45,48,52,55,61,64,73H,4-7,9-10,12-16,18-19,21-25,27,29-44,46-47,49-51,53-54,56-60,62-63,65-72H2,1-3H3/b11-8-,20-17-,28-26-,48-45-,55-52-,64-61-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropyl] hexatriacontanoate?

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropyl] hexatriacontanoate has a molecular weight of 1145.92 g/mol, XLogP of 24.84, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-pentadecanoyloxypropyl] hexatriacontanoate is sourced from PubChem (CID 165322194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).