[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] octadecanoate

C57H110O5 — CID 131755956

About [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] octadecanoate

[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] octadecanoate (PubChem CID 131755956) has the molecular formula C57H110O5 and a molecular weight of 875.50 g/mol. Its IUPAC name is [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] octadecanoate
• PubChem CID: 131755956
• Molecular Formula: C57H110O5
• Molecular Weight: 875.50 g/mol
• Exact Mass: 874.84
• IUPAC Name: [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] octadecanoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H110O5/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/h21,24,55H,4-20,22-23,25-54H2,1-3H3/b24-21-/t55-/m1/s1
• InChIKey: NTZYNUIJRPZFCR-AYMZKUIOSA-N
• XLogP: 19.02
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 53
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.50
LogP ≤ 5	19.02
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)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] octadecanoate?

The IUPAC name of [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] octadecanoate (CID 131755956) is [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] octadecanoate.

What is the SMILES notation for [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] octadecanoate?

The canonical SMILES for [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] octadecanoate is CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] octadecanoate?

The InChIKey is NTZYNUIJRPZFCR-AYMZKUIOSA-N. The full InChI is InChI=1S/C57H110O5/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/h21,24,55H,4-20,22-23,25-54H2,1-3H3/b24-21-/t55-/m1/s1.

What are the key properties of [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] octadecanoate?

[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] octadecanoate has a molecular weight of 875.50 g/mol, XLogP of 19.02, 53 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] octadecanoate is sourced from PubChem (CID 131755956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).