[(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] icosanoate

C56H106O6 — CID 134752700

About [(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] icosanoate

[(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] icosanoate (PubChem CID 134752700) has the molecular formula C56H106O6 and a molecular weight of 875.46 g/mol. Its IUPAC name is [(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] icosanoate.

Molecular Properties

• Compound Name: [(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] icosanoate
• PubChem CID: 134752700
• Molecular Formula: C56H106O6
• Molecular Weight: 875.46 g/mol
• Exact Mass: 874.80
• IUPAC Name: [(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] icosanoate
• SMILES: CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H106O6/c1-4-7-10-13-16-19-22-25-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h21,24,53H,4-20,22-23,25-52H2,1-3H3/b24-21+/t53-/m1/s1
• InChIKey: NLGPCELLFVUYST-KCPKAYEHSA-N
• XLogP: 18.16
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.46
LogP ≤ 5	18.16
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 [(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] icosanoate?

The IUPAC name of [(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] icosanoate (CID 134752700) is [(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] icosanoate.

What is the SMILES notation for [(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] icosanoate?

The canonical SMILES for [(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] icosanoate is CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] icosanoate?

The InChIKey is NLGPCELLFVUYST-KCPKAYEHSA-N. The full InChI is InChI=1S/C56H106O6/c1-4-7-10-13-16-19-22-25-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h21,24,53H,4-20,22-23,25-52H2,1-3H3/b24-21+/t53-/m1/s1.

What are the key properties of [(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] icosanoate?

[(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] icosanoate has a molecular weight of 875.46 g/mol, XLogP of 18.16, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] icosanoate is sourced from PubChem (CID 134752700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).