[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

C46H81O9P — CID 165260126

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 165260126) has the molecular formula C46H81O9P and a molecular weight of 809.12 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 165260126
• Molecular Formula: C46H81O9P
• Molecular Weight: 809.12 g/mol
• Exact Mass: 808.56
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C46H81O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-52-42-45(43-54-56(50,51)53-41-44(48)40-47)55-46(49)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24,44-45,47-48H,3-4,6,8-10,15-16,20,23,25-43H2,1-2H3,(H,50,51)/b7-5-,13-11-,14-12-,19-17-,22-21-,24-18-
• InChIKey: NDWZVZNSAOWLSQ-KXRHUYHJSA-N
• XLogP: 12.14
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.12
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 165260126) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is NDWZVZNSAOWLSQ-KXRHUYHJSA-N. The full InChI is InChI=1S/C46H81O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-52-42-45(43-54-56(50,51)53-41-44(48)40-47)55-46(49)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24,44-45,47-48H,3-4,6,8-10,15-16,20,23,25-43H2,1-2H3,(H,50,51)/b7-5-,13-11-,14-12-,19-17-,22-21-,24-18-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 809.12 g/mol, XLogP of 12.14, 41 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 165260126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).