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

C45H74O6 — CID 138194572

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

[3-[(Z)-dodec-5-enoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate (PubChem CID 138194572) has the molecular formula C45H74O6 and a molecular weight of 711.08 g/mol. Its IUPAC name is [3-[(Z)-dodec-5-enoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate.

Molecular Properties

• Compound Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate
• PubChem CID: 138194572
• Molecular Formula: C45H74O6
• Molecular Weight: 711.08 g/mol
• Exact Mass: 710.55
• IUPAC Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC/C=C\CCCCCC)OC(=O)CCCCC/C=C\C=C/CCCC
• InChI: InChI=1S/C45H74O6/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/h7,10,13-14,16-17,19-21,23,25,28,42H,4-6,8-9,11-12,15,18,22,24,26-27,29-41H2,1-3H3/b10-7-,16-13-,17-14-,21-19-,23-20-,28-25-
• InChIKey: KKLXLCGWIOAZJA-RMRRIEMDSA-N
• XLogP: 12.74
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.08
LogP ≤ 5	12.74
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-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate?

The IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate (CID 138194572) is [3-[(Z)-dodec-5-enoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate.

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

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

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

The InChIKey is KKLXLCGWIOAZJA-RMRRIEMDSA-N. The full InChI is InChI=1S/C45H74O6/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/h7,10,13-14,16-17,19-21,23,25,28,42H,4-6,8-9,11-12,15,18,22,24,26-27,29-41H2,1-3H3/b10-7-,16-13-,17-14-,21-19-,23-20-,28-25-.

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

[3-[(Z)-dodec-5-enoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate has a molecular weight of 711.08 g/mol, XLogP of 12.74, 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-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate is sourced from PubChem (CID 138194572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).