[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropyl] (Z)-tetratriacont-23-enoate

C75H132O6 — CID 165307791

About [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropyl] (Z)-tetratriacont-23-enoate

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropyl] (Z)-tetratriacont-23-enoate (PubChem CID 165307791) has the molecular formula C75H132O6 and a molecular weight of 1129.87 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropyl] (Z)-tetratriacont-23-enoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropyl] (Z)-tetratriacont-23-enoate
• PubChem CID: 165307791
• Molecular Formula: C75H132O6
• Molecular Weight: 1129.87 g/mol
• Exact Mass: 1129.00
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropyl] (Z)-tetratriacont-23-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C75H132O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-44-45-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-46-43-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28-29,31,43,46,51,54,60,63,72H,4-7,9-10,12-16,18-19,21-25,27,30,32-42,44-45,47-50,52-53,55-59,61-62,64-71H2,1-3H3/b11-8-,20-17-,28-26-,31-29-,46-43-,54-51-,63-60-
• InChIKey: VEIOHQCGKDBKOO-MIYLKECBSA-N
• XLogP: 24.22
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 64
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.87
LogP ≤ 5	24.22
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-hexadecanoyloxypropyl] (Z)-tetratriacont-23-enoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropyl] (Z)-tetratriacont-23-enoate (CID 165307791) is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropyl] (Z)-tetratriacont-23-enoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropyl] (Z)-tetratriacont-23-enoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropyl] (Z)-tetratriacont-23-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropyl] (Z)-tetratriacont-23-enoate?

The InChIKey is VEIOHQCGKDBKOO-MIYLKECBSA-N. The full InChI is InChI=1S/C75H132O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-44-45-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-46-43-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28-29,31,43,46,51,54,60,63,72H,4-7,9-10,12-16,18-19,21-25,27,30,32-42,44-45,47-50,52-53,55-59,61-62,64-71H2,1-3H3/b11-8-,20-17-,28-26-,31-29-,46-43-,54-51-,63-60-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropyl] (Z)-tetratriacont-23-enoate?

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropyl] (Z)-tetratriacont-23-enoate has a molecular weight of 1129.87 g/mol, XLogP of 24.22, 64 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-hexadecanoyloxypropyl] (Z)-tetratriacont-23-enoate is sourced from PubChem (CID 165307791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).