[2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tridec-9-enoate

C36H62NO8P — CID 165240306

About [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tridec-9-enoate

[2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tridec-9-enoate (PubChem CID 165240306) has the molecular formula C36H62NO8P and a molecular weight of 667.87 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tridec-9-enoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tridec-9-enoate
• PubChem CID: 165240306
• Molecular Formula: C36H62NO8P
• Molecular Weight: 667.87 g/mol
• Exact Mass: 667.42
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tridec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCC
• InChI: InChI=1S/C36H62NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-35(39)37-30-31-44-46(41,42)45-33-34(38)32-43-36(40)29-27-25-23-21-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-20,34,38H,3-4,6,9,12,14-15,18,21-33H2,1-2H3,(H,37,39)(H,41,42)/b7-5-,10-8-,13-11-,17-16-,20-19-
• InChIKey: KCXDTHPLARIJJD-VEXKFZTGSA-N
• XLogP: 8.59
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.87
LogP ≤ 5	8.59
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 [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tridec-9-enoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tridec-9-enoate (CID 165240306) is [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tridec-9-enoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tridec-9-enoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tridec-9-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tridec-9-enoate?

The InChIKey is KCXDTHPLARIJJD-VEXKFZTGSA-N. The full InChI is InChI=1S/C36H62NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-35(39)37-30-31-44-46(41,42)45-33-34(38)32-43-36(40)29-27-25-23-21-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-20,34,38H,3-4,6,9,12,14-15,18,21-33H2,1-2H3,(H,37,39)(H,41,42)/b7-5-,10-8-,13-11-,17-16-,20-19-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tridec-9-enoate?

[2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tridec-9-enoate has a molecular weight of 667.87 g/mol, XLogP of 8.59, 31 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (Z)-tridec-9-enoate is sourced from PubChem (CID 165240306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).