[3-[2-[[(Z)-henicos-11-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate

C45H88NO8P — CID 165295589

About [3-[2-[[(Z)-henicos-11-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate

[3-[2-[[(Z)-henicos-11-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate (PubChem CID 165295589) has the molecular formula C45H88NO8P and a molecular weight of 802.17 g/mol. Its IUPAC name is [3-[2-[[(Z)-henicos-11-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate.

Molecular Properties

• Compound Name: [3-[2-[[(Z)-henicos-11-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate
• PubChem CID: 165295589
• Molecular Formula: C45H88NO8P
• Molecular Weight: 802.17 g/mol
• Exact Mass: 801.62
• IUPAC Name: [3-[2-[[(Z)-henicos-11-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-44(48)46-39-40-53-55(50,51)54-42-43(47)41-52-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h19,21,43,47H,3-18,20,22-42H2,1-2H3,(H,46,48)(H,50,51)/b21-19-
• InChIKey: SOATVNAXGYNRLH-VZCXRCSSSA-N
• XLogP: 13.00
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.17
LogP ≤ 5	13.00
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-[[(Z)-henicos-11-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate?

The IUPAC name of [3-[2-[[(Z)-henicos-11-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate (CID 165295589) is [3-[2-[[(Z)-henicos-11-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate.

What is the SMILES notation for [3-[2-[[(Z)-henicos-11-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate?

The canonical SMILES for [3-[2-[[(Z)-henicos-11-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate is CCCCCCCCC/C=C\CCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[2-[[(Z)-henicos-11-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate?

The InChIKey is SOATVNAXGYNRLH-VZCXRCSSSA-N. The full InChI is InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-44(48)46-39-40-53-55(50,51)54-42-43(47)41-52-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h19,21,43,47H,3-18,20,22-42H2,1-2H3,(H,46,48)(H,50,51)/b21-19-.

What are the key properties of [3-[2-[[(Z)-henicos-11-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate?

[3-[2-[[(Z)-henicos-11-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate has a molecular weight of 802.17 g/mol, XLogP of 13.00, 44 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(Z)-henicos-11-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate is sourced from PubChem (CID 165295589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).