[(2S)-2-[(E)-docos-13-enoyl]oxy-3-[(E)-hexadec-9-enoyl]oxypropyl] (E)-docos-13-enoate

C63H116O6 — CID 134786103

About [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[(E)-hexadec-9-enoyl]oxypropyl] (E)-docos-13-enoate

[(2S)-2-[(E)-docos-13-enoyl]oxy-3-[(E)-hexadec-9-enoyl]oxypropyl] (E)-docos-13-enoate (PubChem CID 134786103) has the molecular formula C63H116O6 and a molecular weight of 969.61 g/mol. Its IUPAC name is [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[(E)-hexadec-9-enoyl]oxypropyl] (E)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[(E)-hexadec-9-enoyl]oxypropyl] (E)-docos-13-enoate
• PubChem CID: 134786103
• Molecular Formula: C63H116O6
• Molecular Weight: 969.61 g/mol
• Exact Mass: 968.88
• IUPAC Name: [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[(E)-hexadec-9-enoyl]oxypropyl] (E)-docos-13-enoate
• SMILES: CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h21,24-28,60H,4-20,22-23,29-59H2,1-3H3/b24-21+,27-25+,28-26+/t60-/m1/s1
• InChIKey: ZZBKGDIMYDDPOX-YDIMURLMSA-N
• XLogP: 20.44
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.61
LogP ≤ 5	20.44
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-[(E)-docos-13-enoyl]oxy-3-[(E)-hexadec-9-enoyl]oxypropyl] (E)-docos-13-enoate?

The IUPAC name of [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[(E)-hexadec-9-enoyl]oxypropyl] (E)-docos-13-enoate (CID 134786103) is [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[(E)-hexadec-9-enoyl]oxypropyl] (E)-docos-13-enoate.

What is the SMILES notation for [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[(E)-hexadec-9-enoyl]oxypropyl] (E)-docos-13-enoate?

The canonical SMILES for [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[(E)-hexadec-9-enoyl]oxypropyl] (E)-docos-13-enoate is CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[(E)-hexadec-9-enoyl]oxypropyl] (E)-docos-13-enoate?

The InChIKey is ZZBKGDIMYDDPOX-YDIMURLMSA-N. The full InChI is InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h21,24-28,60H,4-20,22-23,29-59H2,1-3H3/b24-21+,27-25+,28-26+/t60-/m1/s1.

What are the key properties of [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[(E)-hexadec-9-enoyl]oxypropyl] (E)-docos-13-enoate?

[(2S)-2-[(E)-docos-13-enoyl]oxy-3-[(E)-hexadec-9-enoyl]oxypropyl] (E)-docos-13-enoate has a molecular weight of 969.61 g/mol, XLogP of 20.44, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[(E)-hexadec-9-enoyl]oxypropyl] (E)-docos-13-enoate is sourced from PubChem (CID 134786103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).