[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate

C54H94O6 — CID 138175677

About [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate

[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate (PubChem CID 138175677) has the molecular formula C54H94O6 and a molecular weight of 839.34 g/mol. Its IUPAC name is [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate.

Molecular Properties

• Compound Name: [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate
• PubChem CID: 138175677
• Molecular Formula: C54H94O6
• Molecular Weight: 839.34 g/mol
• Exact Mass: 838.71
• IUPAC Name: [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate
• SMILES: CCCC/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCCCCCCC)OC(=O)CCCCC/C=C\C=C/CCCCCCCCC
• InChI: InChI=1S/C54H94O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h15,18,26-33,51H,4-14,16-17,19-25,34-50H2,1-3H3/b18-15-,28-26-,29-27-,32-30-,33-31-
• InChIKey: IDVLRIFKAXCBEU-VPVVJILHSA-N
• XLogP: 16.48
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.34
LogP ≤ 5	16.48
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-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

The IUPAC name of [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate (CID 138175677) is [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate.

What is the SMILES notation for [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

The canonical SMILES for [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate is CCCC/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCCCCCCC)OC(=O)CCCCC/C=C\C=C/CCCCCCCCC.

What is the InChIKey of [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

The InChIKey is IDVLRIFKAXCBEU-VPVVJILHSA-N. The full InChI is InChI=1S/C54H94O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h15,18,26-33,51H,4-14,16-17,19-25,34-50H2,1-3H3/b18-15-,28-26-,29-27-,32-30-,33-31-.

What are the key properties of [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate has a molecular weight of 839.34 g/mol, XLogP of 16.48, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate is sourced from PubChem (CID 138175677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).