[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] tricosanoate

C47H91O8P — CID 138125282

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

[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] tricosanoate (PubChem CID 138125282) has the molecular formula C47H91O8P and a molecular weight of 815.21 g/mol. Its IUPAC name is [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] tricosanoate.

Molecular Properties

• Compound Name: [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] tricosanoate
• PubChem CID: 138125282
• Molecular Formula: C47H91O8P
• Molecular Weight: 815.21 g/mol
• Exact Mass: 814.65
• IUPAC Name: [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] tricosanoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC
• InChI: InChI=1S/C47H91O8P/c1-4-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-46(48)52-43-45(44-54-56(50,51)53-6-3)55-47(49)42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-5-2/h22,27,45H,4-21,23-26,28-44H2,1-3H3,(H,50,51)/b27-22-
• InChIKey: BDOVSZNSYSZWQL-QYQHSDTDSA-N
• XLogP: 15.23
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.21
LogP ≤ 5	15.23
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)-nonadec-9-enoyl]oxypropyl] tricosanoate?

The IUPAC name of [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] tricosanoate (CID 138125282) is [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] tricosanoate.

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

The canonical SMILES for [3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] tricosanoate is CCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC.

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

The InChIKey is BDOVSZNSYSZWQL-QYQHSDTDSA-N. The full InChI is InChI=1S/C47H91O8P/c1-4-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-46(48)52-43-45(44-54-56(50,51)53-6-3)55-47(49)42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-5-2/h22,27,45H,4-21,23-26,28-44H2,1-3H3,(H,50,51)/b27-22-.

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

[3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] tricosanoate has a molecular weight of 815.21 g/mol, XLogP of 15.23, 45 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)-nonadec-9-enoyl]oxypropyl] tricosanoate is sourced from PubChem (CID 138125282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).