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

C45H78O6 — CID 138285822

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

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] heptadecanoate (PubChem CID 138285822) has the molecular formula C45H78O6 and a molecular weight of 715.11 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] heptadecanoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] heptadecanoate
• PubChem CID: 138285822
• Molecular Formula: C45H78O6
• Molecular Weight: 715.11 g/mol
• Exact Mass: 714.58
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] heptadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCC/C=C\CCCC
• InChI: InChI=1S/C45H78O6/c1-4-7-10-13-16-19-21-22-23-24-27-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-28-25-18-15-12-9-6-3)51-45(48)39-36-33-30-26-20-17-14-11-8-5-2/h9,12,14,17-18,25,31,34,42H,4-8,10-11,13,15-16,19-24,26-30,32-33,35-41H2,1-3H3/b12-9-,17-14-,25-18-,34-31-
• InChIKey: WAWWMKDTXVFOFD-MQBJDAKSSA-N
• XLogP: 13.19
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.11
LogP ≤ 5	13.19
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] heptadecanoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] heptadecanoate (CID 138285822) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] heptadecanoate.

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

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] heptadecanoate is CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)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] heptadecanoate?

The InChIKey is WAWWMKDTXVFOFD-MQBJDAKSSA-N. The full InChI is InChI=1S/C45H78O6/c1-4-7-10-13-16-19-21-22-23-24-27-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-28-25-18-15-12-9-6-3)51-45(48)39-36-33-30-26-20-17-14-11-8-5-2/h9,12,14,17-18,25,31,34,42H,4-8,10-11,13,15-16,19-24,26-30,32-33,35-41H2,1-3H3/b12-9-,17-14-,25-18-,34-31-.

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

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-tridec-8-enoyl]oxypropyl] heptadecanoate has a molecular weight of 715.11 g/mol, XLogP of 13.19, 37 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] heptadecanoate is sourced from PubChem (CID 138285822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).