[(2S)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] henicosanoate

C64H118O6 — CID 134744164

About [(2S)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] henicosanoate

[(2S)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] henicosanoate (PubChem CID 134744164) has the molecular formula C64H118O6 and a molecular weight of 983.64 g/mol. Its IUPAC name is [(2S)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] henicosanoate
• PubChem CID: 134744164
• Molecular Formula: C64H118O6
• Molecular Weight: 983.64 g/mol
• Exact Mass: 982.89
• IUPAC Name: [(2S)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] henicosanoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C64H118O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-63(66)69-60-61(70-64(67)58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,26-27,29-30,61H,4-17,19-20,22-25,28,31-60H2,1-3H3/b21-18+,29-26+,30-27+/t61-/m1/s1
• InChIKey: KKTBDHFVPRZZBO-DIAYOGEPSA-N
• XLogP: 20.83
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.64
LogP ≤ 5	20.83
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-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] henicosanoate?

The IUPAC name of [(2S)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] henicosanoate (CID 134744164) is [(2S)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] henicosanoate.

What is the SMILES notation for [(2S)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] henicosanoate?

The canonical SMILES for [(2S)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] henicosanoate is CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] henicosanoate?

The InChIKey is KKTBDHFVPRZZBO-DIAYOGEPSA-N. The full InChI is InChI=1S/C64H118O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-63(66)69-60-61(70-64(67)58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,26-27,29-30,61H,4-17,19-20,22-25,28,31-60H2,1-3H3/b21-18+,29-26+,30-27+/t61-/m1/s1.

What are the key properties of [(2S)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] henicosanoate?

[(2S)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] henicosanoate has a molecular weight of 983.64 g/mol, XLogP of 20.83, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(11E,14E)-icosa-11,14-dienoyl]oxy-3-[(E)-icos-11-enoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 134744164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).