[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate

C44H81O10P — CID 138159621

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate (PubChem CID 138159621) has the molecular formula C44H81O10P and a molecular weight of 801.10 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
• PubChem CID: 138159621
• Molecular Formula: C44H81O10P
• Molecular Weight: 801.10 g/mol
• Exact Mass: 800.56
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C44H81O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-14-12-10-8-6-4-2/h10,12,15-16,18-19,41-42,45-46H,3-9,11,13-14,17,20-40H2,1-2H3,(H,49,50)/b12-10-,16-15-,19-18-
• InChIKey: GFXXIKWJNAHLJT-MLVGEXJWSA-N
• XLogP: 11.56
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.10
LogP ≤ 5	11.56
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 [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate (CID 138159621) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate is CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The InChIKey is GFXXIKWJNAHLJT-MLVGEXJWSA-N. The full InChI is InChI=1S/C44H81O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-14-12-10-8-6-4-2/h10,12,15-16,18-19,41-42,45-46H,3-9,11,13-14,17,20-40H2,1-2H3,(H,49,50)/b12-10-,16-15-,19-18-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate has a molecular weight of 801.10 g/mol, XLogP of 11.56, 41 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)-tetradec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate is sourced from PubChem (CID 138159621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).