[3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate

C49H92O15P2 — CID 165314339

About [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate

[3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate (PubChem CID 165314339) has the molecular formula C49H92O15P2 and a molecular weight of 983.21 g/mol. Its IUPAC name is [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate
• PubChem CID: 165314339
• Molecular Formula: C49H92O15P2
• Molecular Weight: 983.21 g/mol
• Exact Mass: 982.59
• IUPAC Name: [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate
• SMILES: CCCCCCCC/C=C\C/C=C/CCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C49H92O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-49(54)60-40-46(51)42-62-66(57,58)64-44-47(52)43-63-65(55,56)61-41-45(50)39-59-48(53)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,25,27,31,33,45-47,50-52H,3-16,19-24,26,28-30,32,34-44H2,1-2H3,(H,55,56)(H,57,58)/b18-17+,27-25-,33-31+
• InChIKey: WEQQDSQWEAUBMQ-UPCQGZLWSA-N
• XLogP: 11.83
• TPSA: 224.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 49
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.21
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate?

The IUPAC name of [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate (CID 165314339) is [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate.

What is the SMILES notation for [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate?

The canonical SMILES for [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate is CCCCCCCC/C=C\C/C=C/CCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate?

The InChIKey is WEQQDSQWEAUBMQ-UPCQGZLWSA-N. The full InChI is InChI=1S/C49H92O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-49(54)60-40-46(51)42-62-66(57,58)64-44-47(52)43-63-65(55,56)61-41-45(50)39-59-48(53)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,25,27,31,33,45-47,50-52H,3-16,19-24,26,28-30,32,34-44H2,1-2H3,(H,55,56)(H,57,58)/b18-17+,27-25-,33-31+.

What are the key properties of [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate?

[3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate has a molecular weight of 983.21 g/mol, XLogP of 11.83, 49 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[[3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (E)-tetracos-15-enoate is sourced from PubChem (CID 165314339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).