[(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate

C59H110O6 — CID 131758706

About [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate

[(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate (PubChem CID 131758706) has the molecular formula C59H110O6 and a molecular weight of 915.52 g/mol. Its IUPAC name is [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate
• PubChem CID: 131758706
• Molecular Formula: C59H110O6
• Molecular Weight: 915.52 g/mol
• Exact Mass: 914.83
• IUPAC Name: [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H110O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-32-25-23-20-17-14-11-8-5-2/h15,18,20,23,56H,4-14,16-17,19,21-22,24-55H2,1-3H3/b18-15-,23-20-/t56-/m0/s1
• InChIKey: ZQMZDXCKJADKAC-CQKAMUCVSA-N
• XLogP: 19.10
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.52
LogP ≤ 5	19.10
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 [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate?

The IUPAC name of [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate (CID 131758706) is [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate.

What is the SMILES notation for [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate?

The canonical SMILES for [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate is CCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate?

The InChIKey is ZQMZDXCKJADKAC-CQKAMUCVSA-N. The full InChI is InChI=1S/C59H110O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-32-25-23-20-17-14-11-8-5-2/h15,18,20,23,56H,4-14,16-17,19,21-22,24-55H2,1-3H3/b18-15-,23-20-/t56-/m0/s1.

What are the key properties of [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate?

[(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate has a molecular weight of 915.52 g/mol, XLogP of 19.10, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] tetracosanoate is sourced from PubChem (CID 131758706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).