[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (Z)-heptadec-9-enoate

C45H89O9P — CID 165266000

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (Z)-heptadec-9-enoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (Z)-heptadec-9-enoate (PubChem CID 165266000) has the molecular formula C45H89O9P and a molecular weight of 805.17 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (Z)-heptadec-9-enoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (Z)-heptadec-9-enoate
• PubChem CID: 165266000
• Molecular Formula: C45H89O9P
• Molecular Weight: 805.17 g/mol
• Exact Mass: 804.62
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (Z)-heptadec-9-enoate
• SMILES: CCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C45H89O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-51-41-44(42-53-55(49,50)52-40-43(47)39-46)54-45(48)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h16,18,43-44,46-47H,3-15,17,19-42H2,1-2H3,(H,49,50)/b18-16-
• InChIKey: OBBZPBMTBKWCQY-VLGSPTGOSA-N
• XLogP: 12.87
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 45
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.17
LogP ≤ 5	12.87
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-docosoxypropan-2-yl] (Z)-heptadec-9-enoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (Z)-heptadec-9-enoate (CID 165266000) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (Z)-heptadec-9-enoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (Z)-heptadec-9-enoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (Z)-heptadec-9-enoate is CCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (Z)-heptadec-9-enoate?

The InChIKey is OBBZPBMTBKWCQY-VLGSPTGOSA-N. The full InChI is InChI=1S/C45H89O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-51-41-44(42-53-55(49,50)52-40-43(47)39-46)54-45(48)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h16,18,43-44,46-47H,3-15,17,19-42H2,1-2H3,(H,49,50)/b18-16-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (Z)-heptadec-9-enoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] (Z)-heptadec-9-enoate has a molecular weight of 805.17 g/mol, XLogP of 12.87, 45 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-docosoxypropan-2-yl] (Z)-heptadec-9-enoate is sourced from PubChem (CID 165266000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).