[3-[(Z)-heptadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate

C57H102O6 — CID 165281073

About [3-[(Z)-heptadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate

[3-[(Z)-heptadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate (PubChem CID 165281073) has the molecular formula C57H102O6 and a molecular weight of 883.44 g/mol. Its IUPAC name is [3-[(Z)-heptadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [3-[(Z)-heptadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate
• PubChem CID: 165281073
• Molecular Formula: C57H102O6
• Molecular Weight: 883.44 g/mol
• Exact Mass: 882.77
• IUPAC Name: [3-[(Z)-heptadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h17,20,24,26-30,54H,4-16,18-19,21-23,25,31-53H2,1-3H3/b20-17-,27-24-,29-26-,30-28-
• InChIKey: QJELFDUXRDPSGE-GARNRMCRSA-N
• XLogP: 17.87
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.44
LogP ≤ 5	17.87
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-[(Z)-heptadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate?

The IUPAC name of [3-[(Z)-heptadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate (CID 165281073) is [3-[(Z)-heptadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate.

What is the SMILES notation for [3-[(Z)-heptadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate?

The canonical SMILES for [3-[(Z)-heptadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [3-[(Z)-heptadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate?

The InChIKey is QJELFDUXRDPSGE-GARNRMCRSA-N. The full InChI is InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h17,20,24,26-30,54H,4-16,18-19,21-23,25,31-53H2,1-3H3/b20-17-,27-24-,29-26-,30-28-.

What are the key properties of [3-[(Z)-heptadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate?

[3-[(Z)-heptadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate has a molecular weight of 883.44 g/mol, XLogP of 17.87, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-heptadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 165281073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).