[2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C38H72NO8P — CID 165183282

About [2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 165183282) has the molecular formula C38H72NO8P and a molecular weight of 701.97 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 165183282
• Molecular Formula: C38H72NO8P
• Molecular Weight: 701.97 g/mol
• Exact Mass: 701.50
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C38H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(42)45-34-36(40)35-47-48(43,44)46-33-32-39-37(41)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,36,40H,3-10,12,14-16,19-35H2,1-2H3,(H,39,41)(H,43,44)/b13-11-,18-17-
• InChIKey: AKKVFAMHPNGEEV-BCTRXSSUSA-N
• XLogP: 10.05
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.97
LogP ≤ 5	10.05
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-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 165183282) is [2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is AKKVFAMHPNGEEV-BCTRXSSUSA-N. The full InChI is InChI=1S/C38H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(42)45-34-36(40)35-47-48(43,44)46-33-32-39-37(41)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h11,13,17-18,36,40H,3-10,12,14-16,19-35H2,1-2H3,(H,39,41)(H,43,44)/b13-11-,18-17-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

[2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 701.97 g/mol, XLogP of 10.05, 36 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-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 165183282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).