[2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate

C51H92O6 — CID 138220622

About [2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate

[2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate (PubChem CID 138220622) has the molecular formula C51H92O6 and a molecular weight of 801.29 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate
• PubChem CID: 138220622
• Molecular Formula: C51H92O6
• Molecular Weight: 801.29 g/mol
• Exact Mass: 800.69
• IUPAC Name: [2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h15-16,18-19,22,24,48H,4-14,17,20-21,23,25-47H2,1-3H3/b18-15-,19-16-,24-22-
• InChIKey: NNLFGCWKCWUEMJ-MTZKKRNZSA-N
• XLogP: 15.76
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.29
LogP ≤ 5	15.76
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 [2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The IUPAC name of [2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate (CID 138220622) is [2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate.

What is the SMILES notation for [2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The canonical SMILES for [2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate is CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The InChIKey is NNLFGCWKCWUEMJ-MTZKKRNZSA-N. The full InChI is InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h15-16,18-19,22,24,48H,4-14,17,20-21,23,25-47H2,1-3H3/b18-15-,19-16-,24-22-.

What are the key properties of [2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

[2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate has a molecular weight of 801.29 g/mol, XLogP of 15.76, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate is sourced from PubChem (CID 138220622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).