[1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate

C41H77O8P — CID 138143063

About [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate

[1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate (PubChem CID 138143063) has the molecular formula C41H77O8P and a molecular weight of 729.03 g/mol. Its IUPAC name is [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate.

Molecular Properties

• Compound Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
• PubChem CID: 138143063
• Molecular Formula: C41H77O8P
• Molecular Weight: 729.03 g/mol
• Exact Mass: 728.54
• IUPAC Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C41H77O8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46-3)37-47-40(42)35-33-31-29-27-15-13-11-9-7-5-2/h16-17,19-20,39H,4-15,18,21-38H2,1-3H3,(H,44,45)/b17-16-,20-19-
• InChIKey: DGKYXETUVGWQFU-LTXDKZCQSA-N
• XLogP: 12.67
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.03
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The IUPAC name of [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate (CID 138143063) is [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate.

What is the SMILES notation for [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The canonical SMILES for [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

The InChIKey is DGKYXETUVGWQFU-LTXDKZCQSA-N. The full InChI is InChI=1S/C41H77O8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46-3)37-47-40(42)35-33-31-29-27-15-13-11-9-7-5-2/h16-17,19-20,39H,4-15,18,21-38H2,1-3H3,(H,44,45)/b17-16-,20-19-.

What are the key properties of [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate?

[1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate has a molecular weight of 729.03 g/mol, XLogP of 12.67, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy(methoxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate is sourced from PubChem (CID 138143063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).