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

C48H87O9P — CID 165195850

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

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 165195850) has the molecular formula C48H87O9P and a molecular weight of 839.19 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 165195850
• Molecular Formula: C48H87O9P
• Molecular Weight: 839.19 g/mol
• Exact Mass: 838.61
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C48H87O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-54-44-47(45-56-58(52,53)55-43-46(50)42-49)57-48(51)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h12,14-15,17-18,20-21,23-24,26,46-47,49-50H,3-11,13,16,19,22,25,27-45H2,1-2H3,(H,52,53)/b14-12-,17-15-,21-20-,24-23-,26-18-
• InChIKey: CIMBGKQFTPWUAH-GWBNIQHTSA-N
• XLogP: 13.15
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.19
LogP ≤ 5	13.15
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)-tetracosa-10,13,16-trienoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 165195850) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]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)-tetracosa-10,13,16-trienoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

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

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

The InChIKey is CIMBGKQFTPWUAH-GWBNIQHTSA-N. The full InChI is InChI=1S/C48H87O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-54-44-47(45-56-58(52,53)55-43-46(50)42-49)57-48(51)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h12,14-15,17-18,20-21,23-24,26,46-47,49-50H,3-11,13,16,19,22,25,27-45H2,1-2H3,(H,52,53)/b14-12-,17-15-,21-20-,24-23-,26-18-.

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

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 839.19 g/mol, XLogP of 13.15, 44 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)-tetracosa-10,13,16-trienoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 165195850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).