[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate

C41H79O8P — CID 138276195

About [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate

[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate (PubChem CID 138276195) has the molecular formula C41H79O8P and a molecular weight of 731.05 g/mol. Its IUPAC name is [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate
• PubChem CID: 138276195
• Molecular Formula: C41H79O8P
• Molecular Weight: 731.05 g/mol
• Exact Mass: 730.55
• IUPAC Name: [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC
• InChI: InChI=1S/C41H79O8P/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-40(42)46-37-39(38-48-50(44,45)47-6-3)49-41(43)36-34-32-30-28-25-18-16-14-12-10-8-5-2/h14,16,39H,4-13,15,17-38H2,1-3H3,(H,44,45)/b16-14-
• InChIKey: UXFNHFJJJUVMEA-PEZBUJJGSA-N
• XLogP: 12.89
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.05
LogP ≤ 5	12.89
H-Bond Donors ≤ 5	1
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-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate?

The IUPAC name of [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate (CID 138276195) is [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate.

What is the SMILES notation for [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate?

The canonical SMILES for [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate is CCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC.

What is the InChIKey of [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate?

The InChIKey is UXFNHFJJJUVMEA-PEZBUJJGSA-N. The full InChI is InChI=1S/C41H79O8P/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-40(42)46-37-39(38-48-50(44,45)47-6-3)49-41(43)36-34-32-30-28-25-18-16-14-12-10-8-5-2/h14,16,39H,4-13,15,17-38H2,1-3H3,(H,44,45)/b16-14-.

What are the key properties of [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate?

[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate has a molecular weight of 731.05 g/mol, XLogP of 12.89, 39 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 138276195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).