[2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate

C59H108O6 — CID 165205137

About [2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate

[2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate (PubChem CID 165205137) has the molecular formula C59H108O6 and a molecular weight of 913.51 g/mol. Its IUPAC name is [2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate.

Molecular Properties

• Compound Name: [2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate
• PubChem CID: 165205137
• Molecular Formula: C59H108O6
• Molecular Weight: 913.51 g/mol
• Exact Mass: 912.81
• IUPAC Name: [2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-35-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-34-26-23-20-17-14-11-8-5-2/h18,21-22,25,28-29,56H,4-17,19-20,23-24,26-27,30-55H2,1-3H3/b21-18-,25-22-,29-28-
• InChIKey: DTESPBNDLAEHOP-IKXCIFBPSA-N
• XLogP: 18.88
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.51
LogP ≤ 5	18.88
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-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate?

The IUPAC name of [2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate (CID 165205137) is [2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate.

What is the SMILES notation for [2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate?

The canonical SMILES for [2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate is CCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate?

The InChIKey is DTESPBNDLAEHOP-IKXCIFBPSA-N. The full InChI is InChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-35-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-34-26-23-20-17-14-11-8-5-2/h18,21-22,25,28-29,56H,4-17,19-20,23-24,26-27,30-55H2,1-3H3/b21-18-,25-22-,29-28-.

What are the key properties of [2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate?

[2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate has a molecular weight of 913.51 g/mol, XLogP of 18.88, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (13Z,16Z)-tetracosa-13,16-dienoate is sourced from PubChem (CID 165205137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).