[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-4-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoate

C44H75O10P — CID 134760221

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-4-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-4-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoate (PubChem CID 134760221) has the molecular formula C44H75O10P and a molecular weight of 795.05 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-4-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-4-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoate
• PubChem CID: 134760221
• Molecular Formula: C44H75O10P
• Molecular Weight: 795.05 g/mol
• Exact Mass: 794.51
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-4-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoate
• SMILES: CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CC/C=C\CCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,41-42,45-46H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30-
• InChIKey: QBXWEUHSBYVVIQ-XKMJRSRDSA-N
• XLogP: 10.89
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.05
LogP ≤ 5	10.89
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 [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-4-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-4-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoate (CID 134760221) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-4-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-4-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-4-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoate is CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CC/C=C\CCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-4-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoate?

The InChIKey is QBXWEUHSBYVVIQ-XKMJRSRDSA-N. The full InChI is InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,41-42,45-46H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-4-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-4-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoate has a molecular weight of 795.05 g/mol, XLogP of 10.89, 38 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-4-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 134760221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).