[3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

C51H80O6 — CID 138264747

About [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

[3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 138264747) has the molecular formula C51H80O6 and a molecular weight of 789.20 g/mol. Its IUPAC name is [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• PubChem CID: 138264747
• Molecular Formula: C51H80O6
• Molecular Weight: 789.20 g/mol
• Exact Mass: 788.60
• IUPAC Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCC/C=C\CCCCCC
• InChI: InChI=1S/C51H80O6/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/h8,11,14,17,20,22-24,26-28,30-36,48H,4-7,9-10,12-13,15-16,18-19,21,25,29,37-47H2,1-3H3/b11-8-,17-14-,22-20-,24-23-,28-26-,30-27-,34-31-,35-32-,36-33-
• InChIKey: STUZKJOSVKKIHI-QDHXAQEMSA-N
• XLogP: 14.41
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.20
LogP ≤ 5	14.41
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-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 138264747) is [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

What is the SMILES notation for [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The canonical SMILES for [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCC/C=C\CCCCCC.

What is the InChIKey of [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The InChIKey is STUZKJOSVKKIHI-QDHXAQEMSA-N. The full InChI is InChI=1S/C51H80O6/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/h8,11,14,17,20,22-24,26-28,30-36,48H,4-7,9-10,12-13,15-16,18-19,21,25,29,37-47H2,1-3H3/b11-8-,17-14-,22-20-,24-23-,28-26-,30-27-,34-31-,35-32-,36-33-.

What are the key properties of [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

[3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 789.20 g/mol, XLogP of 14.41, 38 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-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 138264747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).