[2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] octadecanoate

C50H92O6 — CID 138269715

About [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] octadecanoate

[2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] octadecanoate (PubChem CID 138269715) has the molecular formula C50H92O6 and a molecular weight of 789.28 g/mol. Its IUPAC name is [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] octadecanoate
• PubChem CID: 138269715
• Molecular Formula: C50H92O6
• Molecular Weight: 789.28 g/mol
• Exact Mass: 788.69
• IUPAC Name: [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] octadecanoate
• SMILES: CCCCCCCC/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H92O6/c1-4-7-10-13-16-19-22-24-25-27-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h26,29,35,38,47H,4-25,27-28,30-34,36-37,39-46H2,1-3H3/b29-26-,38-35-
• InChIKey: UCZRIFYVMYPVDR-MZOADPCQSA-N
• XLogP: 15.59
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.28
LogP ≤ 5	15.59
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 [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] octadecanoate?

The IUPAC name of [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] octadecanoate (CID 138269715) is [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] octadecanoate.

What is the SMILES notation for [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] octadecanoate?

The canonical SMILES for [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] octadecanoate is CCCCCCCC/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] octadecanoate?

The InChIKey is UCZRIFYVMYPVDR-MZOADPCQSA-N. The full InChI is InChI=1S/C50H92O6/c1-4-7-10-13-16-19-22-24-25-27-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h26,29,35,38,47H,4-25,27-28,30-34,36-37,39-46H2,1-3H3/b29-26-,38-35-.

What are the key properties of [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] octadecanoate?

[2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] octadecanoate has a molecular weight of 789.28 g/mol, XLogP of 15.59, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z)-hexadeca-4,7-dienoyl]oxy-3-tridecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 138269715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).