[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] octadecanoate

C46H80O6 — CID 138307363

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] octadecanoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] octadecanoate (PubChem CID 138307363) has the molecular formula C46H80O6 and a molecular weight of 729.14 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] octadecanoate
• PubChem CID: 138307363
• Molecular Formula: C46H80O6
• Molecular Weight: 729.14 g/mol
• Exact Mass: 728.60
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] octadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCC/C=C\CCCC
• InChI: InChI=1S/C46H80O6/c1-4-7-10-13-16-19-21-22-23-24-25-28-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-27-20-17-14-11-8-5-2/h9,12,14,17-18,26,32,35,43H,4-8,10-11,13,15-16,19-25,27-31,33-34,36-42H2,1-3H3/b12-9-,17-14-,26-18-,35-32-
• InChIKey: YQCOPNOAABSUAB-UAHYHYALSA-N
• XLogP: 13.58
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.14
LogP ≤ 5	13.58
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 [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] octadecanoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] octadecanoate (CID 138307363) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] octadecanoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] octadecanoate?

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] octadecanoate is CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCC/C=C\CCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] octadecanoate?

The InChIKey is YQCOPNOAABSUAB-UAHYHYALSA-N. The full InChI is InChI=1S/C46H80O6/c1-4-7-10-13-16-19-21-22-23-24-25-28-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-27-20-17-14-11-8-5-2/h9,12,14,17-18,26,32,35,43H,4-8,10-11,13,15-16,19-25,27-31,33-34,36-42H2,1-3H3/b12-9-,17-14-,26-18-,35-32-.

What are the key properties of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] octadecanoate?

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] octadecanoate has a molecular weight of 729.14 g/mol, XLogP of 13.58, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 138307363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).