[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate

C55H104O5 — CID 131759454

About [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate

[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate (PubChem CID 131759454) has the molecular formula C55H104O5 and a molecular weight of 845.43 g/mol. Its IUPAC name is [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate
• PubChem CID: 131759454
• Molecular Formula: C55H104O5
• Molecular Weight: 845.43 g/mol
• Exact Mass: 844.79
• IUPAC Name: [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C55H104O5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-58-51-53(52-59-54(56)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)60-55(57)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h20-21,23-24,53H,4-19,22,25-52H2,1-3H3/b23-20-,24-21-/t53-/m1/s1
• InChIKey: VNTPVNLBJJROIU-ZCBSGMBASA-N
• XLogP: 18.01
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 50
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.43
LogP ≤ 5	18.01
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)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate?

The IUPAC name of [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate (CID 131759454) is [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate.

What is the SMILES notation for [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate?

The canonical SMILES for [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate is CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC.

What is the InChIKey of [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate?

The InChIKey is VNTPVNLBJJROIU-ZCBSGMBASA-N. The full InChI is InChI=1S/C55H104O5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-58-51-53(52-59-54(56)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)60-55(57)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h20-21,23-24,53H,4-19,22,25-52H2,1-3H3/b23-20-,24-21-/t53-/m1/s1.

What are the key properties of [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate?

[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate has a molecular weight of 845.43 g/mol, XLogP of 18.01, 50 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate is sourced from PubChem (CID 131759454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).