2-amino-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C35H66NO10P — CID 138199762

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

2-amino-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138199762) has the molecular formula C35H66NO10P and a molecular weight of 691.88 g/mol. Its IUPAC name is 2-amino-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 138199762
• Molecular Formula: C35H66NO10P
• Molecular Weight: 691.88 g/mol
• Exact Mass: 691.44
• IUPAC Name: 2-amino-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C35H66NO10P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(38)46-31(29-44-47(41,42)45-30-32(36)35(39)40)28-43-33(37)26-24-22-20-18-14-12-10-8-6-4-2/h13,15,31-32H,3-12,14,16-30,36H2,1-2H3,(H,39,40)(H,41,42)/b15-13-
• InChIKey: LAQSUIMUYSFUNC-SQFISAMPSA-N
• XLogP: 8.56
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.88
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138199762) is 2-amino-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

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

The canonical SMILES for 2-amino-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

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

The InChIKey is LAQSUIMUYSFUNC-SQFISAMPSA-N. The full InChI is InChI=1S/C35H66NO10P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(38)46-31(29-44-47(41,42)45-30-32(36)35(39)40)28-43-33(37)26-24-22-20-18-14-12-10-8-6-4-2/h13,15,31-32H,3-12,14,16-30,36H2,1-2H3,(H,39,40)(H,41,42)/b15-13-.

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

2-amino-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 691.88 g/mol, XLogP of 8.56, 34 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[2-[(Z)-hexadec-9-enoyl]oxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138199762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).