[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate

C45H87O9P — CID 165225015

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate (PubChem CID 165225015) has the molecular formula C45H87O9P and a molecular weight of 803.16 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate
• PubChem CID: 165225015
• Molecular Formula: C45H87O9P
• Molecular Weight: 803.16 g/mol
• Exact Mass: 802.61
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C45H87O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(48)54-44(42-53-55(49,50)52-40-43(47)39-46)41-51-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19-20,22,43-44,46-47H,3-16,18,21,23-42H2,1-2H3,(H,49,50)/b19-17-,22-20-
• InChIKey: HUNLHMYBWWHAES-MGXYOJEMSA-N
• XLogP: 12.65
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.16
LogP ≤ 5	12.65
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)-nonadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate (CID 165225015) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate?

The InChIKey is HUNLHMYBWWHAES-MGXYOJEMSA-N. The full InChI is InChI=1S/C45H87O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(48)54-44(42-53-55(49,50)52-40-43(47)39-46)41-51-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19-20,22,43-44,46-47H,3-16,18,21,23-42H2,1-2H3,(H,49,50)/b19-17-,22-20-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate has a molecular weight of 803.16 g/mol, XLogP of 12.65, 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-[(Z)-nonadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate is sourced from PubChem (CID 165225015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).