[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate

C50H86O6 — CID 138295833

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate (PubChem CID 138295833) has the molecular formula C50H86O6 and a molecular weight of 783.23 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate
• PubChem CID: 138295833
• Molecular Formula: C50H86O6
• Molecular Weight: 783.23 g/mol
• Exact Mass: 782.64
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C=C/CCCC
• InChI: InChI=1S/C50H86O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-18-15-12-9-6-3)56-50(53)44-41-38-35-32-28-20-17-14-11-8-5-2/h9,12,14,17-18,20,28,30,36,39,47H,4-8,10-11,13,15-16,19,21-27,29,31-35,37-38,40-46H2,1-3H3/b12-9-,17-14-,28-20-,30-18-,39-36-
• InChIKey: XGJSXLAHFLCQFV-DHGXNNHSSA-N
• XLogP: 14.92
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.23
LogP ≤ 5	14.92
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-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate (CID 138295833) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate?

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate is CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C=C/CCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate?

The InChIKey is XGJSXLAHFLCQFV-DHGXNNHSSA-N. The full InChI is InChI=1S/C50H86O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-18-15-12-9-6-3)56-50(53)44-41-38-35-32-28-20-17-14-11-8-5-2/h9,12,14,17-18,20,28,30,36,39,47H,4-8,10-11,13,15-16,19,21-27,29,31-35,37-38,40-46H2,1-3H3/b12-9-,17-14-,28-20-,30-18-,39-36-.

What are the key properties of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate?

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate has a molecular weight of 783.23 g/mol, XLogP of 14.92, 41 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-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 138295833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).