[(2S)-3-[(Z)-icos-11-enoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate

C62H118O6 — CID 131757878

About [(2S)-3-[(Z)-icos-11-enoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate

[(2S)-3-[(Z)-icos-11-enoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate (PubChem CID 131757878) has the molecular formula C62H118O6 and a molecular weight of 959.62 g/mol. Its IUPAC name is [(2S)-3-[(Z)-icos-11-enoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [(2S)-3-[(Z)-icos-11-enoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate
• PubChem CID: 131757878
• Molecular Formula: C62H118O6
• Molecular Weight: 959.62 g/mol
• Exact Mass: 958.89
• IUPAC Name: [(2S)-3-[(Z)-icos-11-enoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C62H118O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-36-38-41-43-46-49-52-55-61(64)67-58-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-40-37-35-33-28-26-23-20-17-14-11-8-5-2/h26,28,59H,4-25,27,29-58H2,1-3H3/b28-26-/t59-/m1/s1
• InChIKey: JZWULMQQPRFLDQ-ZURFYFHYSA-N
• XLogP: 20.50
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.62
LogP ≤ 5	20.50
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-[(Z)-icos-11-enoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate?

The IUPAC name of [(2S)-3-[(Z)-icos-11-enoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate (CID 131757878) is [(2S)-3-[(Z)-icos-11-enoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate.

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

The canonical SMILES for [(2S)-3-[(Z)-icos-11-enoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[(Z)-icos-11-enoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate?

The InChIKey is JZWULMQQPRFLDQ-ZURFYFHYSA-N. The full InChI is InChI=1S/C62H118O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-36-38-41-43-46-49-52-55-61(64)67-58-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-40-37-35-33-28-26-23-20-17-14-11-8-5-2/h26,28,59H,4-25,27,29-58H2,1-3H3/b28-26-/t59-/m1/s1.

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

[(2S)-3-[(Z)-icos-11-enoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate has a molecular weight of 959.62 g/mol, XLogP of 20.50, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(Z)-icos-11-enoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate is sourced from PubChem (CID 131757878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).