2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C39H76NO9P — CID 165284238

About 2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165284238) has the molecular formula C39H76NO9P and a molecular weight of 734.01 g/mol. Its IUPAC name is 2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165284238
• Molecular Formula: C39H76NO9P
• Molecular Weight: 734.01 g/mol
• Exact Mass: 733.53
• IUPAC Name: 2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C39H76NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)49-36(34-47-50(44,45)48-35-37(40)39(42)43)33-46-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,36-37H,3-14,16,18-35,40H2,1-2H3,(H,42,43)(H,44,45)/b17-15-
• InChIKey: QVRPFWNZKSZHOY-ICFOKQHNSA-N
• XLogP: 10.59
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.01
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	3
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 2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165284238) is 2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is QVRPFWNZKSZHOY-ICFOKQHNSA-N. The full InChI is InChI=1S/C39H76NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)49-36(34-47-50(44,45)48-35-37(40)39(42)43)33-46-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,36-37H,3-14,16,18-35,40H2,1-2H3,(H,42,43)(H,44,45)/b17-15-.

What are the key properties of 2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 734.01 g/mol, XLogP of 10.59, 39 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165284238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).