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

C57H108O6 — CID 134749411

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

[(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] henicosanoate (PubChem CID 134749411) has the molecular formula C57H108O6 and a molecular weight of 889.48 g/mol. Its IUPAC name is [(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] henicosanoate
• PubChem CID: 134749411
• Molecular Formula: C57H108O6
• Molecular Weight: 889.48 g/mol
• Exact Mass: 888.81
• IUPAC Name: [(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] henicosanoate
• SMILES: CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h21,24,54H,4-20,22-23,25-53H2,1-3H3/b24-21+/t54-/m1/s1
• InChIKey: MGUYNDGSMHIGEB-DQKISZOWSA-N
• XLogP: 18.55
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.48
LogP ≤ 5	18.55
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] henicosanoate?

The IUPAC name of [(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] henicosanoate (CID 134749411) is [(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] henicosanoate.

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

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

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

The InChIKey is MGUYNDGSMHIGEB-DQKISZOWSA-N. The full InChI is InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h21,24,54H,4-20,22-23,25-53H2,1-3H3/b24-21+/t54-/m1/s1.

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

[(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] henicosanoate has a molecular weight of 889.48 g/mol, XLogP of 18.55, 52 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] henicosanoate is sourced from PubChem (CID 134749411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).