[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate

C50H84O6 — CID 138268213

About [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate

[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate (PubChem CID 138268213) has the molecular formula C50H84O6 and a molecular weight of 781.22 g/mol. Its IUPAC name is [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate.

Molecular Properties

• Compound Name: [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate
• PubChem CID: 138268213
• Molecular Formula: C50H84O6
• Molecular Weight: 781.22 g/mol
• Exact Mass: 780.63
• IUPAC Name: [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate
• SMILES: CC/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCCCCCCC)OC(=O)CC/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C50H84O6/c1-4-7-10-13-16-19-21-23-24-25-27-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-26-22-20-17-14-11-8-5-2/h9,12,18,24-30,35,38,47H,4-8,10-11,13-17,19-23,31-34,36-37,39-46H2,1-3H3/b12-9-,25-24-,28-27-,29-26-,30-18-,38-35-
• InChIKey: TYJDIQGVEQMNHG-YCUSSDLGSA-N
• XLogP: 14.69
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.22
LogP ≤ 5	14.69
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-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

The IUPAC name of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate (CID 138268213) is [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate.

What is the SMILES notation for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

The canonical SMILES for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate is CC/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCCCCCCC)OC(=O)CC/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

The InChIKey is TYJDIQGVEQMNHG-YCUSSDLGSA-N. The full InChI is InChI=1S/C50H84O6/c1-4-7-10-13-16-19-21-23-24-25-27-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-26-22-20-17-14-11-8-5-2/h9,12,18,24-30,35,38,47H,4-8,10-11,13-17,19-23,31-34,36-37,39-46H2,1-3H3/b12-9-,25-24-,28-27-,29-26-,30-18-,38-35-.

What are the key properties of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate has a molecular weight of 781.22 g/mol, XLogP of 14.69, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate is sourced from PubChem (CID 138268213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).