[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate

C65H124O6 — CID 131755096

About [(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate

[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate (PubChem CID 131755096) has the molecular formula C65H124O6 and a molecular weight of 1001.70 g/mol. Its IUPAC name is [(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
• PubChem CID: 131755096
• Molecular Formula: C65H124O6
• Molecular Weight: 1001.70 g/mol
• Exact Mass: 1000.94
• IUPAC Name: [(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H124O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-36-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-37-35-33-30-28-26-23-20-17-14-11-8-5-2/h26,28,62H,4-25,27,29-61H2,1-3H3/b28-26-/t62-/m0/s1
• InChIKey: XFMGGMDKSHLVQY-DVLIBLGESA-N
• XLogP: 21.67
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.70
LogP ≤ 5	21.67
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)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate?

The IUPAC name of [(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate (CID 131755096) is [(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate.

What is the SMILES notation for [(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate?

The canonical SMILES for [(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate?

The InChIKey is XFMGGMDKSHLVQY-DVLIBLGESA-N. The full InChI is InChI=1S/C65H124O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-36-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-37-35-33-30-28-26-23-20-17-14-11-8-5-2/h26,28,62H,4-25,27,29-61H2,1-3H3/b28-26-/t62-/m0/s1.

What are the key properties of [(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate?

[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate has a molecular weight of 1001.70 g/mol, XLogP of 21.67, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate is sourced from PubChem (CID 131755096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).