[2-[(Z)-heptadec-9-enoyl]oxy-3-nonanoyloxypropyl] (19Z,22Z)-triaconta-19,22-dienoate

C59H108O6 — CID 164510019

About [2-[(Z)-heptadec-9-enoyl]oxy-3-nonanoyloxypropyl] (19Z,22Z)-triaconta-19,22-dienoate

[2-[(Z)-heptadec-9-enoyl]oxy-3-nonanoyloxypropyl] (19Z,22Z)-triaconta-19,22-dienoate (PubChem CID 164510019) has the molecular formula C59H108O6 and a molecular weight of 913.51 g/mol. Its IUPAC name is [2-[(Z)-heptadec-9-enoyl]oxy-3-nonanoyloxypropyl] (19Z,22Z)-triaconta-19,22-dienoate.

Molecular Properties

• Compound Name: [2-[(Z)-heptadec-9-enoyl]oxy-3-nonanoyloxypropyl] (19Z,22Z)-triaconta-19,22-dienoate
• PubChem CID: 164510019
• Molecular Formula: C59H108O6
• Molecular Weight: 913.51 g/mol
• Exact Mass: 912.81
• IUPAC Name: [2-[(Z)-heptadec-9-enoyl]oxy-3-nonanoyloxypropyl] (19Z,22Z)-triaconta-19,22-dienoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCC
• InChI: InChI=1S/C59H108O6/c1-4-7-10-13-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-15-12-9-6-3)65-59(62)53-50-47-44-42-40-37-23-21-19-17-14-11-8-5-2/h20-23,25-26,56H,4-19,24,27-55H2,1-3H3/b22-20-,23-21-,26-25-
• InChIKey: ZYXOHWXMDLBQOV-FIBIBDMHSA-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-[(Z)-heptadec-9-enoyl]oxy-3-nonanoyloxypropyl] (19Z,22Z)-triaconta-19,22-dienoate?

The IUPAC name of [2-[(Z)-heptadec-9-enoyl]oxy-3-nonanoyloxypropyl] (19Z,22Z)-triaconta-19,22-dienoate (CID 164510019) is [2-[(Z)-heptadec-9-enoyl]oxy-3-nonanoyloxypropyl] (19Z,22Z)-triaconta-19,22-dienoate.

What is the SMILES notation for [2-[(Z)-heptadec-9-enoyl]oxy-3-nonanoyloxypropyl] (19Z,22Z)-triaconta-19,22-dienoate?

The canonical SMILES for [2-[(Z)-heptadec-9-enoyl]oxy-3-nonanoyloxypropyl] (19Z,22Z)-triaconta-19,22-dienoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCC.

What is the InChIKey of [2-[(Z)-heptadec-9-enoyl]oxy-3-nonanoyloxypropyl] (19Z,22Z)-triaconta-19,22-dienoate?

The InChIKey is ZYXOHWXMDLBQOV-FIBIBDMHSA-N. The full InChI is InChI=1S/C59H108O6/c1-4-7-10-13-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-15-12-9-6-3)65-59(62)53-50-47-44-42-40-37-23-21-19-17-14-11-8-5-2/h20-23,25-26,56H,4-19,24,27-55H2,1-3H3/b22-20-,23-21-,26-25-.

What are the key properties of [2-[(Z)-heptadec-9-enoyl]oxy-3-nonanoyloxypropyl] (19Z,22Z)-triaconta-19,22-dienoate?

[2-[(Z)-heptadec-9-enoyl]oxy-3-nonanoyloxypropyl] (19Z,22Z)-triaconta-19,22-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-[(Z)-heptadec-9-enoyl]oxy-3-nonanoyloxypropyl] (19Z,22Z)-triaconta-19,22-dienoate is sourced from PubChem (CID 164510019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).