[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoxy]propan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C41H73O9P — CID 165233965

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoxy]propan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoxy]propan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 165233965) has the molecular formula C41H73O9P and a molecular weight of 741.00 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoxy]propan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoxy]propan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 165233965
• Molecular Formula: C41H73O9P
• Molecular Weight: 741.00 g/mol
• Exact Mass: 740.50
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoxy]propan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C41H73O9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-41(44)50-40(38-49-51(45,46)48-36-39(43)35-42)37-47-34-32-30-28-26-24-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-20,39-40,42-43H,3-4,6,9,12,14-15,18,21-38H2,1-2H3,(H,45,46)/b7-5-,10-8-,13-11-,17-16-,20-19-
• InChIKey: JEBAGPSKLDTKAU-VEXKFZTGSA-N
• XLogP: 10.41
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.00
LogP ≤ 5	10.41
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-[(Z)-tridec-9-enoxy]propan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoxy]propan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 165233965) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoxy]propan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

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

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoxy]propan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCC)COP(=O)(O)OCC(O)CO.

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

The InChIKey is JEBAGPSKLDTKAU-VEXKFZTGSA-N. The full InChI is InChI=1S/C41H73O9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-41(44)50-40(38-49-51(45,46)48-36-39(43)35-42)37-47-34-32-30-28-26-24-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-20,39-40,42-43H,3-4,6,9,12,14-15,18,21-38H2,1-2H3,(H,45,46)/b7-5-,10-8-,13-11-,17-16-,20-19-.

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

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tridec-9-enoxy]propan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 741.00 g/mol, XLogP of 10.41, 37 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-[(Z)-tridec-9-enoxy]propan-2-yl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 165233965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).