[(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate

C65H120O6 — CID 56936827

About [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate

[(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate (PubChem CID 56936827) has the molecular formula C65H120O6 and a molecular weight of 997.67 g/mol. Its IUPAC name is [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate
• PubChem CID: 56936827
• Molecular Formula: C65H120O6
• Molecular Weight: 997.67 g/mol
• Exact Mass: 996.91
• IUPAC Name: [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C65H120O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h27,30-33,36,62H,4-26,28-29,34-35,37-61H2,1-3H3/b32-30-,33-31-,36-27-/t62-/m1/s1
• InChIKey: VWABODTWEYIDDK-ZUOVMBBXSA-N
• XLogP: 21.22
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.67
LogP ≤ 5	21.22
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)-docos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate?

The IUPAC name of [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate (CID 56936827) is [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate.

What is the SMILES notation for [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate?

The canonical SMILES for [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate?

The InChIKey is VWABODTWEYIDDK-ZUOVMBBXSA-N. The full InChI is InChI=1S/C65H120O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h27,30-33,36,62H,4-26,28-29,34-35,37-61H2,1-3H3/b32-30-,33-31-,36-27-/t62-/m1/s1.

What are the key properties of [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate?

[(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate has a molecular weight of 997.67 g/mol, XLogP of 21.22, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(Z)-docos-11-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate is sourced from PubChem (CID 56936827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).