[1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate

C54H97O10P — CID 138141627

About [1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate

[1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate (PubChem CID 138141627) has the molecular formula C54H97O10P and a molecular weight of 937.33 g/mol. Its IUPAC name is [1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate.

Molecular Properties

• Compound Name: [1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate
• PubChem CID: 138141627
• Molecular Formula: C54H97O10P
• Molecular Weight: 937.33 g/mol
• Exact Mass: 936.68
• IUPAC Name: [1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C54H97O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-54(58)64-52(48-56)50-62-65(59,60)61-49-51(47-55)63-53(57)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h12,14-15,17-18,20-21,23,27,29,51-52,55-56H,3-11,13,16,19,22,24-26,28,30-50H2,1-2H3,(H,59,60)/b14-12-,17-15-,20-18-,23-21-,29-27-
• InChIKey: DCBDFQOWWJKBSW-VYGXITFNSA-N
• XLogP: 15.01
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 49
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.33
LogP ≤ 5	15.01
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-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

The IUPAC name of [1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate (CID 138141627) is [1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate.

What is the SMILES notation for [1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

The canonical SMILES for [1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

The InChIKey is DCBDFQOWWJKBSW-VYGXITFNSA-N. The full InChI is InChI=1S/C54H97O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-54(58)64-52(48-56)50-62-65(59,60)61-49-51(47-55)63-53(57)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h12,14-15,17-18,20-21,23,27,29,51-52,55-56H,3-11,13,16,19,22,24-26,28,30-50H2,1-2H3,(H,59,60)/b14-12-,17-15-,20-18-,23-21-,29-27-.

What are the key properties of [1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

[1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate has a molecular weight of 937.33 g/mol, XLogP of 15.01, 49 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate is sourced from PubChem (CID 138141627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).