[3-[(Z)-dodec-5-enoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate

C48H80O6 — CID 138301748

About [3-[(Z)-dodec-5-enoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate

[3-[(Z)-dodec-5-enoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate (PubChem CID 138301748) has the molecular formula C48H80O6 and a molecular weight of 753.16 g/mol. Its IUPAC name is [3-[(Z)-dodec-5-enoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate
• PubChem CID: 138301748
• Molecular Formula: C48H80O6
• Molecular Weight: 753.16 g/mol
• Exact Mass: 752.60
• IUPAC Name: [3-[(Z)-dodec-5-enoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCC/C=C\CCCCCC)COC(=O)CCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C48H80O6/c1-4-7-10-13-16-19-21-23-24-25-27-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-18-15-12-9-6-3)54-48(51)42-39-36-33-30-26-22-20-17-14-11-8-5-2/h8,11,16-17,19-21,23,26,28,30-31,45H,4-7,9-10,12-15,18,22,24-25,27,29,32-44H2,1-3H3/b11-8-,19-16-,20-17-,23-21-,30-26-,31-28-
• InChIKey: XYNUMKQJIZCFHZ-NJDPVMJESA-N
• XLogP: 13.91
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.16
LogP ≤ 5	13.91
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-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate (CID 138301748) is [3-[(Z)-dodec-5-enoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate.

What is the SMILES notation for [3-[(Z)-dodec-5-enoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The canonical SMILES for [3-[(Z)-dodec-5-enoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate is CC/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCC/C=C\CCCCCC)COC(=O)CCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of [3-[(Z)-dodec-5-enoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The InChIKey is XYNUMKQJIZCFHZ-NJDPVMJESA-N. The full InChI is InChI=1S/C48H80O6/c1-4-7-10-13-16-19-21-23-24-25-27-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-18-15-12-9-6-3)54-48(51)42-39-36-33-30-26-22-20-17-14-11-8-5-2/h8,11,16-17,19-21,23,26,28,30-31,45H,4-7,9-10,12-15,18,22,24-25,27,29,32-44H2,1-3H3/b11-8-,19-16-,20-17-,23-21-,30-26-,31-28-.

What are the key properties of [3-[(Z)-dodec-5-enoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

[3-[(Z)-dodec-5-enoyl]oxy-2-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate has a molecular weight of 753.16 g/mol, XLogP of 13.91, 38 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-[(6Z,9Z,12Z)-pentadeca-6,9,12-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate is sourced from PubChem (CID 138301748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).