[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] icosanoate

C42H83O9P — CID 165218696

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] icosanoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] icosanoate (PubChem CID 165218696) has the molecular formula C42H83O9P and a molecular weight of 763.09 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] icosanoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] icosanoate
• PubChem CID: 165218696
• Molecular Formula: C42H83O9P
• Molecular Weight: 763.09 g/mol
• Exact Mass: 762.58
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] icosanoate
• SMILES: CCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H83O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-42(45)51-41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h14,16,40-41,43-44H,3-13,15,17-39H2,1-2H3,(H,46,47)/b16-14-
• InChIKey: GVIGMZDPXVQYSR-PEZBUJJGSA-N
• XLogP: 11.70
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.09
LogP ≤ 5	11.70
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)-hexadec-9-enoxy]propan-2-yl] icosanoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] icosanoate (CID 165218696) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] icosanoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] icosanoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] icosanoate is CCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] icosanoate?

The InChIKey is GVIGMZDPXVQYSR-PEZBUJJGSA-N. The full InChI is InChI=1S/C42H83O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-42(45)51-41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h14,16,40-41,43-44H,3-13,15,17-39H2,1-2H3,(H,46,47)/b16-14-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] icosanoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoxy]propan-2-yl] icosanoate has a molecular weight of 763.09 g/mol, XLogP of 11.70, 42 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)-hexadec-9-enoxy]propan-2-yl] icosanoate is sourced from PubChem (CID 165218696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).