[(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (E)-docos-13-enoate

C62H116O6 — CID 134782385

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

[(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (E)-docos-13-enoate (PubChem CID 134782385) has the molecular formula C62H116O6 and a molecular weight of 957.60 g/mol. Its IUPAC name is [(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (E)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (E)-docos-13-enoate
• PubChem CID: 134782385
• Molecular Formula: C62H116O6
• Molecular Weight: 957.60 g/mol
• Exact Mass: 956.88
• IUPAC Name: [(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (E)-docos-13-enoate
• SMILES: CCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H116O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h24-25,27-28,59H,4-23,26,29-58H2,1-3H3/b27-24+,28-25+/t59-/m1/s1
• InChIKey: YRTMBVMQRLGOQU-MIOOIKBGSA-N
• XLogP: 20.27
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.60
LogP ≤ 5	20.27
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)-3-[(E)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (E)-docos-13-enoate?

The IUPAC name of [(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (E)-docos-13-enoate (CID 134782385) is [(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (E)-docos-13-enoate.

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

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

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

The InChIKey is YRTMBVMQRLGOQU-MIOOIKBGSA-N. The full InChI is InChI=1S/C62H116O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h24-25,27-28,59H,4-23,26,29-58H2,1-3H3/b27-24+,28-25+/t59-/m1/s1.

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

[(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (E)-docos-13-enoate has a molecular weight of 957.60 g/mol, XLogP of 20.27, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(E)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (E)-docos-13-enoate is sourced from PubChem (CID 134782385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).