[3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C51H82O6 — CID 138267479

About [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 138267479) has the molecular formula C51H82O6 and a molecular weight of 791.21 g/mol. Its IUPAC name is [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 138267479
• Molecular Formula: C51H82O6
• Molecular Weight: 791.21 g/mol
• Exact Mass: 790.61
• IUPAC Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\CCCCCC
• InChI: InChI=1S/C51H82O6/c1-4-7-10-13-16-19-21-23-24-25-26-28-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-27-22-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,22-24,26,28,31-32,34-35,48H,4-7,9-10,12-13,15,18,21,25,27,29-30,33,36-47H2,1-3H3/b11-8-,17-14-,19-16-,22-20-,24-23-,28-26-,34-31-,35-32-
• InChIKey: TVYDXHGOZVZFBW-RUSLQPPUSA-N
• XLogP: 14.64
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.21
LogP ≤ 5	14.64
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 138267479) is [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CC/C=C\C=C/C=C\CCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\CCCCCC.

What is the InChIKey of [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is TVYDXHGOZVZFBW-RUSLQPPUSA-N. The full InChI is InChI=1S/C51H82O6/c1-4-7-10-13-16-19-21-23-24-25-26-28-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-27-22-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,22-24,26,28,31-32,34-35,48H,4-7,9-10,12-13,15,18,21,25,27,29-30,33,36-47H2,1-3H3/b11-8-,17-14-,19-16-,22-20-,24-23-,28-26-,34-31-,35-32-.

What are the key properties of [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

[3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 791.21 g/mol, XLogP of 14.64, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 138267479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).