3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid

C36H60NO10P — CID 165195567

About 3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid

3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid (PubChem CID 165195567) has the molecular formula C36H60NO10P and a molecular weight of 697.85 g/mol. Its IUPAC name is 3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid
• PubChem CID: 165195567
• Molecular Formula: C36H60NO10P
• Molecular Weight: 697.85 g/mol
• Exact Mass: 697.40
• IUPAC Name: 3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCC)C(=O)O
• InChI: InChI=1S/C36H60NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-23-25-27-34(39)37-33(36(41)42)31-47-48(43,44)46-30-32(38)29-45-35(40)28-26-24-21-10-8-6-4-2/h5,7,11-12,14-15,17-18,20,22,32-33,38H,3-4,6,8-10,13,16,19,21,23-31H2,1-2H3,(H,37,39)(H,41,42)(H,43,44)/b7-5-,12-11-,15-14-,18-17-,22-20-
• InChIKey: CHIZKKLPOIQCNI-YJXIRHGTSA-N
• XLogP: 7.66
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.85
LogP ≤ 5	7.66
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-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid?

The IUPAC name of 3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid (CID 165195567) is 3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid.

What is the SMILES notation for 3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid?

The canonical SMILES for 3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCC)C(=O)O.

What is the InChIKey of 3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid?

The InChIKey is CHIZKKLPOIQCNI-YJXIRHGTSA-N. The full InChI is InChI=1S/C36H60NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-23-25-27-34(39)37-33(36(41)42)31-47-48(43,44)46-30-32(38)29-45-35(40)28-26-24-21-10-8-6-4-2/h5,7,11-12,14-15,17-18,20,22,32-33,38H,3-4,6,8-10,13,16,19,21,23-31H2,1-2H3,(H,37,39)(H,41,42)(H,43,44)/b7-5-,12-11-,15-14-,18-17-,22-20-.

What are the key properties of 3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid?

3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid has a molecular weight of 697.85 g/mol, XLogP of 7.66, 31 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-decanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid is sourced from PubChem (CID 165195567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).