[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate

C47H88NO8P — CID 165258517

About [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate

[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate (PubChem CID 165258517) has the molecular formula C47H88NO8P and a molecular weight of 826.19 g/mol. Its IUPAC name is [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
• PubChem CID: 165258517
• Molecular Formula: C47H88NO8P
• Molecular Weight: 826.19 g/mol
• Exact Mass: 825.62
• IUPAC Name: [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C47H88NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(50)48-41-42-55-57(52,53)56-44-45(49)43-54-47(51)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h8,10,14,16-18,45,49H,3-7,9,11-13,15,19-44H2,1-2H3,(H,48,50)(H,52,53)/b10-8-,16-14-,18-17+
• InChIKey: MXQYCGXPDLMDKR-JNVICGJUSA-N
• XLogP: 13.33
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.19
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?

The IUPAC name of [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate (CID 165258517) is [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate.

What is the SMILES notation for [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?

The canonical SMILES for [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?

The InChIKey is MXQYCGXPDLMDKR-JNVICGJUSA-N. The full InChI is InChI=1S/C47H88NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(50)48-41-42-55-57(52,53)56-44-45(49)43-54-47(51)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h8,10,14,16-18,45,49H,3-7,9,11-13,15,19-44H2,1-2H3,(H,48,50)(H,52,53)/b10-8-,16-14-,18-17+.

What are the key properties of [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate?

[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate has a molecular weight of 826.19 g/mol, XLogP of 13.33, 44 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate is sourced from PubChem (CID 165258517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).