[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] icosanoate

C41H80NO8P — CID 138199416

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] icosanoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] icosanoate (PubChem CID 138199416) has the molecular formula C41H80NO8P and a molecular weight of 746.06 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] icosanoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] icosanoate
• PubChem CID: 138199416
• Molecular Formula: C41H80NO8P
• Molecular Weight: 746.06 g/mol
• Exact Mass: 745.56
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] icosanoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h14,16,39H,3-13,15,17-38,42H2,1-2H3,(H,45,46)/b16-14-
• InChIKey: KZMQZJZTKYKTJQ-PEZBUJJGSA-N
• XLogP: 11.83
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.06
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] icosanoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] icosanoate (CID 138199416) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] icosanoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] icosanoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] icosanoate is CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] icosanoate?

The InChIKey is KZMQZJZTKYKTJQ-PEZBUJJGSA-N. The full InChI is InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h14,16,39H,3-13,15,17-38,42H2,1-2H3,(H,45,46)/b16-14-.

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] icosanoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] icosanoate has a molecular weight of 746.06 g/mol, XLogP of 11.83, 40 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] icosanoate is sourced from PubChem (CID 138199416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).