[1-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropan-2-yl] hexadecanoate

C50H88O6 — CID 138266534

About [1-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropan-2-yl] hexadecanoate

[1-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropan-2-yl] hexadecanoate (PubChem CID 138266534) has the molecular formula C50H88O6 and a molecular weight of 785.25 g/mol. Its IUPAC name is [1-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [1-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropan-2-yl] hexadecanoate
• PubChem CID: 138266534
• Molecular Formula: C50H88O6
• Molecular Weight: 785.25 g/mol
• Exact Mass: 784.66
• IUPAC Name: [1-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropan-2-yl] hexadecanoate
• SMILES: CC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H88O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25,28,34,37,47H,4-8,10-11,13-17,19-20,22-24,26-27,29-33,35-36,38-46H2,1-3H3/b12-9-,21-18-,28-25-,37-34-
• InChIKey: SZFDGXWMYGRZIR-SPUUBYEBSA-N
• XLogP: 15.14
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.25
LogP ≤ 5	15.14
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 [1-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropan-2-yl] hexadecanoate?

The IUPAC name of [1-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropan-2-yl] hexadecanoate (CID 138266534) is [1-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropan-2-yl] hexadecanoate.

What is the SMILES notation for [1-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropan-2-yl] hexadecanoate?

The canonical SMILES for [1-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropan-2-yl] hexadecanoate is CC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropan-2-yl] hexadecanoate?

The InChIKey is SZFDGXWMYGRZIR-SPUUBYEBSA-N. The full InChI is InChI=1S/C50H88O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25,28,34,37,47H,4-8,10-11,13-17,19-20,22-24,26-27,29-33,35-36,38-46H2,1-3H3/b12-9-,21-18-,28-25-,37-34-.

What are the key properties of [1-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropan-2-yl] hexadecanoate?

[1-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropan-2-yl] hexadecanoate has a molecular weight of 785.25 g/mol, XLogP of 15.14, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 138266534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).