[3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tetracosanoate

C46H88NO8P — CID 165273352

About [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tetracosanoate

[3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tetracosanoate (PubChem CID 165273352) has the molecular formula C46H88NO8P and a molecular weight of 814.18 g/mol. Its IUPAC name is [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tetracosanoate
• PubChem CID: 165273352
• Molecular Formula: C46H88NO8P
• Molecular Weight: 814.18 g/mol
• Exact Mass: 813.62
• IUPAC Name: [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tetracosanoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-46(50)53-42-44(48)43-55-56(51,52)54-41-40-47-45(49)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h10,12,16,18,44,48H,3-9,11,13-15,17,19-43H2,1-2H3,(H,47,49)(H,51,52)/b12-10-,18-16-
• InChIKey: PEQUYKRRXZCLKB-XOMYGGGSSA-N
• XLogP: 13.17
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.18
LogP ≤ 5	13.17
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-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tetracosanoate?

The IUPAC name of [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tetracosanoate (CID 165273352) is [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tetracosanoate.

What is the SMILES notation for [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tetracosanoate?

The canonical SMILES for [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tetracosanoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tetracosanoate?

The InChIKey is PEQUYKRRXZCLKB-XOMYGGGSSA-N. The full InChI is InChI=1S/C46H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-46(50)53-42-44(48)43-55-56(51,52)54-41-40-47-45(49)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h10,12,16,18,44,48H,3-9,11,13-15,17,19-43H2,1-2H3,(H,47,49)(H,51,52)/b12-10-,18-16-.

What are the key properties of [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tetracosanoate?

[3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tetracosanoate has a molecular weight of 814.18 g/mol, XLogP of 13.17, 44 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] tetracosanoate is sourced from PubChem (CID 165273352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).