[3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] heptadecanoate

C48H84O6 — CID 138130340

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

[3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] heptadecanoate (PubChem CID 138130340) has the molecular formula C48H84O6 and a molecular weight of 757.19 g/mol. Its IUPAC name is [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] heptadecanoate.

Molecular Properties

• Compound Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] heptadecanoate
• PubChem CID: 138130340
• Molecular Formula: C48H84O6
• Molecular Weight: 757.19 g/mol
• Exact Mass: 756.63
• IUPAC Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] heptadecanoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCC(=O)OC(COC(=O)CCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H84O6/c1-4-7-10-13-16-19-21-23-25-26-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-18-15-12-9-6-3)54-48(51)42-39-36-33-30-27-24-22-20-17-14-11-8-5-2/h8,11,14,17,20,22,28,31,45H,4-7,9-10,12-13,15-16,18-19,21,23-27,29-30,32-44H2,1-3H3/b11-8-,17-14-,22-20-,31-28-
• InChIKey: BTKNCWWKKQLAIH-WFTMXDROSA-N
• XLogP: 14.36
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.19
LogP ≤ 5	14.36
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-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] heptadecanoate?

The IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] heptadecanoate (CID 138130340) is [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] heptadecanoate.

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

The canonical SMILES for [3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] heptadecanoate is CC/C=C\C=C/C=C\CCCCCCCC(=O)OC(COC(=O)CCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCCC.

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

The InChIKey is BTKNCWWKKQLAIH-WFTMXDROSA-N. The full InChI is InChI=1S/C48H84O6/c1-4-7-10-13-16-19-21-23-25-26-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-18-15-12-9-6-3)54-48(51)42-39-36-33-30-27-24-22-20-17-14-11-8-5-2/h8,11,14,17,20,22,28,31,45H,4-7,9-10,12-13,15-16,18-19,21,23-27,29-30,32-44H2,1-3H3/b11-8-,17-14-,22-20-,31-28-.

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

[3-[(Z)-dodec-5-enoyl]oxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] heptadecanoate has a molecular weight of 757.19 g/mol, XLogP of 14.36, 40 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-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] heptadecanoate is sourced from PubChem (CID 138130340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).