[1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

C44H81O10P — CID 138301679

About [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

[1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (PubChem CID 138301679) has the molecular formula C44H81O10P and a molecular weight of 801.10 g/mol. Its IUPAC name is [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• PubChem CID: 138301679
• Molecular Formula: C44H81O10P
• Molecular Weight: 801.10 g/mol
• Exact Mass: 800.56
• IUPAC Name: [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H81O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(38-46)40-52-55(49,50)51-39-41(37-45)53-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,41-42,45-46H,3-10,12,14-16,19,22-40H2,1-2H3,(H,49,50)/b13-11-,18-17-,21-20-
• InChIKey: XYIBQDUJMOSMCR-XBYKRHKVSA-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-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The IUPAC name of [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (CID 138301679) is [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

What is the SMILES notation for [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The canonical SMILES for [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The InChIKey is XYIBQDUJMOSMCR-XBYKRHKVSA-N. The full InChI is InChI=1S/C44H81O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(38-46)40-52-55(49,50)51-39-41(37-45)53-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,41-42,45-46H,3-10,12,14-16,19,22-40H2,1-2H3,(H,49,50)/b13-11-,18-17-,21-20-.

What are the key properties of [1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

[1-[(2-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate 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-hexadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is sourced from PubChem (CID 138301679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).