[1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

C41H73O8P — CID 138277385

About [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

[1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 138277385) has the molecular formula C41H73O8P and a molecular weight of 725.00 g/mol. Its IUPAC name is [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 138277385
• Molecular Formula: C41H73O8P
• Molecular Weight: 725.00 g/mol
• Exact Mass: 724.50
• IUPAC Name: [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C41H73O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h8,10-11,13-14,16-18,39H,3-7,9,12,15,19-38H2,1-2H3,(H2,44,45,46)/b10-8-,13-11-,16-14-,18-17-
• InChIKey: VAZQDDCERPFSDT-ZJCTUUHQSA-N
• XLogP: 11.96
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.00
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (CID 138277385) is [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is VAZQDDCERPFSDT-ZJCTUUHQSA-N. The full InChI is InChI=1S/C41H73O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h8,10-11,13-14,16-18,39H,3-7,9,12,15,19-38H2,1-2H3,(H2,44,45,46)/b10-8-,13-11-,16-14-,18-17-.

What are the key properties of [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

[1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 725.00 g/mol, XLogP of 11.96, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 138277385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).