[3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate

C45H68O6 — CID 138207808

About [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate

[3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate (PubChem CID 138207808) has the molecular formula C45H68O6 and a molecular weight of 705.03 g/mol. Its IUPAC name is [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate.

Molecular Properties

• Compound Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate
• PubChem CID: 138207808
• Molecular Formula: C45H68O6
• Molecular Weight: 705.03 g/mol
• Exact Mass: 704.50
• IUPAC Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCC/C=C\CCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C45H68O6/c1-4-7-10-13-16-19-21-22-24-26-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-28-25-18-15-12-9-6-3)51-45(48)39-36-33-30-27-23-20-17-14-11-8-5-2/h7-8,10-11,13,16-17,19-22,24-30,42H,4-6,9,12,14-15,18,23,31-41H2,1-3H3/b10-7-,11-8-,16-13-,20-17-,21-19-,24-22-,28-25-,29-26-,30-27-
• InChIKey: LZKLGOHMQOLZPY-OGVJDEJYSA-N
• XLogP: 12.07
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.03
LogP ≤ 5	12.07
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,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate?

The IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate (CID 138207808) is [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate.

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

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

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

The InChIKey is LZKLGOHMQOLZPY-OGVJDEJYSA-N. The full InChI is InChI=1S/C45H68O6/c1-4-7-10-13-16-19-21-22-24-26-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-28-25-18-15-12-9-6-3)51-45(48)39-36-33-30-27-23-20-17-14-11-8-5-2/h7-8,10-11,13,16-17,19-22,24-30,42H,4-6,9,12,14-15,18,23,31-41H2,1-3H3/b10-7-,11-8-,16-13-,20-17-,21-19-,24-22-,28-25-,29-26-,30-27-.

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

[3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate has a molecular weight of 705.03 g/mol, XLogP of 12.07, 32 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,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoate is sourced from PubChem (CID 138207808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).