3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]propanoic acid

C36H58NO10P — CID 165250875

About 3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]propanoic acid

3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]propanoic acid (PubChem CID 165250875) has the molecular formula C36H58NO10P and a molecular weight of 695.83 g/mol. Its IUPAC name is 3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]propanoic acid
• PubChem CID: 165250875
• Molecular Formula: C36H58NO10P
• Molecular Weight: 695.83 g/mol
• Exact Mass: 695.38
• IUPAC Name: 3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCC)C(=O)O
• InChI: InChI=1S/C36H58NO10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-34(39)37-33(36(41)42)31-47-48(43,44)46-30-32(38)29-45-35(40)27-4-2/h5-6,8-9,11-12,14-15,17-18,20-21,32-33,38H,3-4,7,10,13,16,19,22-31H2,1-2H3,(H,37,39)(H,41,42)(H,43,44)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
• InChIKey: LSXJXIZWKHSOLG-YNUSHXQLSA-N
• XLogP: 7.43
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.83
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	4
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-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]propanoic acid?

The IUPAC name of 3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]propanoic acid (CID 165250875) is 3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]propanoic acid.

What is the SMILES notation for 3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]propanoic acid?

The canonical SMILES for 3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCC)C(=O)O.

What is the InChIKey of 3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]propanoic acid?

The InChIKey is LSXJXIZWKHSOLG-YNUSHXQLSA-N. The full InChI is InChI=1S/C36H58NO10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-34(39)37-33(36(41)42)31-47-48(43,44)46-30-32(38)29-45-35(40)27-4-2/h5-6,8-9,11-12,14-15,17-18,20-21,32-33,38H,3-4,7,10,13,16,19,22-31H2,1-2H3,(H,37,39)(H,41,42)(H,43,44)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-.

What are the key properties of 3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]propanoic acid?

3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]propanoic acid has a molecular weight of 695.83 g/mol, XLogP of 7.43, 30 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]propanoic acid is sourced from PubChem (CID 165250875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).