[3-heptadecanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate

C73H136O6 — CID 165332842

About [3-heptadecanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate

[3-heptadecanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate (PubChem CID 165332842) has the molecular formula C73H136O6 and a molecular weight of 1109.88 g/mol. Its IUPAC name is [3-heptadecanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate.

Molecular Properties

• Compound Name: [3-heptadecanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate
• PubChem CID: 165332842
• Molecular Formula: C73H136O6
• Molecular Weight: 1109.88 g/mol
• Exact Mass: 1109.03
• IUPAC Name: [3-heptadecanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCC
• InChI: InChI=1S/C73H136O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-49-51-54-57-60-63-66-72(75)78-69-70(79-73(76)67-64-61-58-55-52-48-27-24-21-18-15-12-9-6-3)68-77-71(74)65-62-59-56-53-50-47-26-23-20-17-14-11-8-5-2/h22,24-25,27,29-30,70H,4-21,23,26,28,31-69H2,1-3H3/b25-22-,27-24-,30-29-
• InChIKey: ZALJKVLUWYJWRS-WAIDHJTHSA-N
• XLogP: 24.34
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 66
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1109.88
LogP ≤ 5	24.34
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 [3-heptadecanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate?

The IUPAC name of [3-heptadecanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate (CID 165332842) is [3-heptadecanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate.

What is the SMILES notation for [3-heptadecanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate?

The canonical SMILES for [3-heptadecanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCC.

What is the InChIKey of [3-heptadecanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate?

The InChIKey is ZALJKVLUWYJWRS-WAIDHJTHSA-N. The full InChI is InChI=1S/C73H136O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-49-51-54-57-60-63-66-72(75)78-69-70(79-73(76)67-64-61-58-55-52-48-27-24-21-18-15-12-9-6-3)68-77-71(74)65-62-59-56-53-50-47-26-23-20-17-14-11-8-5-2/h22,24-25,27,29-30,70H,4-21,23,26,28,31-69H2,1-3H3/b25-22-,27-24-,30-29-.

What are the key properties of [3-heptadecanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate?

[3-heptadecanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate has a molecular weight of 1109.88 g/mol, XLogP of 24.34, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-heptadecanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] (25Z,28Z)-hexatriaconta-25,28-dienoate is sourced from PubChem (CID 165332842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).