[1-[(Z)-dodec-5-enoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] nonadecanoate

C53H90O6 — CID 138120787

About [1-[(Z)-dodec-5-enoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] nonadecanoate

[1-[(Z)-dodec-5-enoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] nonadecanoate (PubChem CID 138120787) has the molecular formula C53H90O6 and a molecular weight of 823.30 g/mol. Its IUPAC name is [1-[(Z)-dodec-5-enoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] nonadecanoate.

Molecular Properties

• Compound Name: [1-[(Z)-dodec-5-enoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] nonadecanoate
• PubChem CID: 138120787
• Molecular Formula: C53H90O6
• Molecular Weight: 823.30 g/mol
• Exact Mass: 822.67
• IUPAC Name: [1-[(Z)-dodec-5-enoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] nonadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H90O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-30-28-26-24-22-20-17-14-11-8-5-2/h7,10,16,19,23,25,29,31,33,36-37,40,50H,4-6,8-9,11-15,17-18,20-22,24,26-28,30,32,34-35,38-39,41-49H2,1-3H3/b10-7-,19-16-,25-23-,31-29-,36-33-,40-37-
• InChIKey: APQFKFJEXWQNKM-JZYQPMOTSA-N
• XLogP: 15.86
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.30
LogP ≤ 5	15.86
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 [1-[(Z)-dodec-5-enoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] nonadecanoate?

The IUPAC name of [1-[(Z)-dodec-5-enoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] nonadecanoate (CID 138120787) is [1-[(Z)-dodec-5-enoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] nonadecanoate.

What is the SMILES notation for [1-[(Z)-dodec-5-enoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] nonadecanoate?

The canonical SMILES for [1-[(Z)-dodec-5-enoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] nonadecanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(Z)-dodec-5-enoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] nonadecanoate?

The InChIKey is APQFKFJEXWQNKM-JZYQPMOTSA-N. The full InChI is InChI=1S/C53H90O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-30-28-26-24-22-20-17-14-11-8-5-2/h7,10,16,19,23,25,29,31,33,36-37,40,50H,4-6,8-9,11-15,17-18,20-22,24,26-28,30,32,34-35,38-39,41-49H2,1-3H3/b10-7-,19-16-,25-23-,31-29-,36-33-,40-37-.

What are the key properties of [1-[(Z)-dodec-5-enoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] nonadecanoate?

[1-[(Z)-dodec-5-enoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] nonadecanoate has a molecular weight of 823.30 g/mol, XLogP of 15.86, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-dodec-5-enoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropan-2-yl] nonadecanoate is sourced from PubChem (CID 138120787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).