[(2R)-3-[(E)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

C57H106O5 — CID 102242321

About [(2R)-3-[(E)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

[(2R)-3-[(E)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 102242321) has the molecular formula C57H106O5 and a molecular weight of 871.47 g/mol. Its IUPAC name is [(2R)-3-[(E)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[(E)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
• PubChem CID: 102242321
• Molecular Formula: C57H106O5
• Molecular Weight: 871.47 g/mol
• Exact Mass: 870.80
• IUPAC Name: [(2R)-3-[(E)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COCCCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C57H106O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,55H,4-24,31-54H2,1-3H3/b28-25+,29-26-,30-27-/t55-/m1/s1
• InChIKey: CWVUILNZCWRGFS-RVDYKFEUSA-N
• XLogP: 18.57
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 51
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.47
LogP ≤ 5	18.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(E)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

The IUPAC name of [(2R)-3-[(E)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 102242321) is [(2R)-3-[(E)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(2R)-3-[(E)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

The canonical SMILES for [(2R)-3-[(E)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COCCCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-3-[(E)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

The InChIKey is CWVUILNZCWRGFS-RVDYKFEUSA-N. The full InChI is InChI=1S/C57H106O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,55H,4-24,31-54H2,1-3H3/b28-25+,29-26-,30-27-/t55-/m1/s1.

What are the key properties of [(2R)-3-[(E)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?

[(2R)-3-[(E)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 871.47 g/mol, XLogP of 18.57, 51 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(E)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 102242321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).