[(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] docosanoate

C63H118O6 — CID 131757450

About [(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] docosanoate

[(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] docosanoate (PubChem CID 131757450) has the molecular formula C63H118O6 and a molecular weight of 971.63 g/mol. Its IUPAC name is [(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] docosanoate
• PubChem CID: 131757450
• Molecular Formula: C63H118O6
• Molecular Weight: 971.63 g/mol
• Exact Mass: 970.89
• IUPAC Name: [(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] docosanoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h21,24,26,29,60H,4-20,22-23,25,27-28,30-59H2,1-3H3/b24-21-,29-26-/t60-/m1/s1
• InChIKey: CFOWRVBCJCEHTO-NYLLBKPFSA-N
• XLogP: 20.66
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.63
LogP ≤ 5	20.66
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-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] docosanoate?

The IUPAC name of [(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] docosanoate (CID 131757450) is [(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] docosanoate.

What is the SMILES notation for [(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] docosanoate?

The canonical SMILES for [(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] docosanoate is CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] docosanoate?

The InChIKey is CFOWRVBCJCEHTO-NYLLBKPFSA-N. The full InChI is InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h21,24,26,29,60H,4-20,22-23,25,27-28,30-59H2,1-3H3/b24-21-,29-26-/t60-/m1/s1.

What are the key properties of [(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] docosanoate?

[(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] docosanoate has a molecular weight of 971.63 g/mol, XLogP of 20.66, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(Z)-icos-11-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] docosanoate is sourced from PubChem (CID 131757450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).