[3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate

C49H74O6 — CID 138302979

About [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate

[3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate (PubChem CID 138302979) has the molecular formula C49H74O6 and a molecular weight of 759.13 g/mol. Its IUPAC name is [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate.

Molecular Properties

• Compound Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate
• PubChem CID: 138302979
• Molecular Formula: C49H74O6
• Molecular Weight: 759.13 g/mol
• Exact Mass: 758.55
• IUPAC Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C/C=C\CCCCCC(=O)OCC(COC(=O)CCC/C=C\CCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C49H74O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-28-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-27-20-17-14-11-8-5-2/h7-8,10-11,13,16-17,19-26,28-29,31-32,34,46H,4-6,9,12,14-15,18,27,30,33,35-45H2,1-3H3/b10-7-,11-8-,16-13-,20-17-,21-19-,23-22-,25-24+,28-26-,32-29-,34-31-
• InChIKey: YCFSLWZCYVSATF-JHDGLAHKSA-N
• XLogP: 13.41
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.13
LogP ≤ 5	13.41
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,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate?

The IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate (CID 138302979) is [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate.

What is the SMILES notation for [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate?

The canonical SMILES for [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate is CC/C=C\C=C/C=C\C=C/C=C/C=C\CCCCCC(=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] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate?

The InChIKey is YCFSLWZCYVSATF-JHDGLAHKSA-N. The full InChI is InChI=1S/C49H74O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-28-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-27-20-17-14-11-8-5-2/h7-8,10-11,13,16-17,19-26,28-29,31-32,34,46H,4-6,9,12,14-15,18,27,30,33,35-45H2,1-3H3/b10-7-,11-8-,16-13-,20-17-,21-19-,23-22-,25-24+,28-26-,32-29-,34-31-.

What are the key properties of [3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate?

[3-[(Z)-dodec-5-enoyl]oxy-2-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate has a molecular weight of 759.13 g/mol, XLogP of 13.41, 35 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] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate is sourced from PubChem (CID 138302979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).