3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]amino]propanoic acid

C34H52NO10P — CID 165285593

About 3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]amino]propanoic acid

3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]amino]propanoic acid (PubChem CID 165285593) has the molecular formula C34H52NO10P and a molecular weight of 665.76 g/mol. Its IUPAC name is 3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]amino]propanoic acid
• PubChem CID: 165285593
• Molecular Formula: C34H52NO10P
• Molecular Weight: 665.76 g/mol
• Exact Mass: 665.33
• IUPAC Name: 3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCC)C(=O)O
• InChI: InChI=1S/C34H52NO10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-32(37)35-31(34(39)40)29-45-46(41,42)44-28-30(36)27-43-33(38)25-4-2/h5-6,8-9,11-12,14-15,17-18,20-21,23-24,30-31,36H,3-4,7,10,13,16,19,22,25-29H2,1-2H3,(H,35,37)(H,39,40)(H,41,42)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,24-23-
• InChIKey: RAUZASJYRPEXHA-ZGPLAOMMSA-N
• XLogP: 6.43
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.76
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]amino]propanoic acid?

The IUPAC name of 3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]amino]propanoic acid (CID 165285593) is 3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]amino]propanoic acid.

What is the SMILES notation for 3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]amino]propanoic acid?

The canonical SMILES for 3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]amino]propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=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-[[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]amino]propanoic acid?

The InChIKey is RAUZASJYRPEXHA-ZGPLAOMMSA-N. The full InChI is InChI=1S/C34H52NO10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-32(37)35-31(34(39)40)29-45-46(41,42)44-28-30(36)27-43-33(38)25-4-2/h5-6,8-9,11-12,14-15,17-18,20-21,23-24,30-31,36H,3-4,7,10,13,16,19,22,25-29H2,1-2H3,(H,35,37)(H,39,40)(H,41,42)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,24-23-.

What are the key properties of 3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]amino]propanoic acid?

3-[(3-butanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]amino]propanoic acid has a molecular weight of 665.76 g/mol, XLogP of 6.43, 27 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-[[(3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoyl]amino]propanoic acid is sourced from PubChem (CID 165285593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).