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

C46H91O9P — CID 165186896

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

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tricosoxypropan-2-yl] (Z)-heptadec-9-enoate (PubChem CID 165186896) has the molecular formula C46H91O9P and a molecular weight of 819.20 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tricosoxypropan-2-yl] (Z)-heptadec-9-enoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tricosoxypropan-2-yl] (Z)-heptadec-9-enoate
• PubChem CID: 165186896
• Molecular Formula: C46H91O9P
• Molecular Weight: 819.20 g/mol
• Exact Mass: 818.64
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tricosoxypropan-2-yl] (Z)-heptadec-9-enoate
• SMILES: CCCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C46H91O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52-42-45(43-54-56(50,51)53-41-44(48)40-47)55-46(49)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h16,18,44-45,47-48H,3-15,17,19-43H2,1-2H3,(H,50,51)/b18-16-
• InChIKey: AYSFOLQAFGYZHL-VLGSPTGOSA-N
• XLogP: 13.26
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.20
LogP ≤ 5	13.26
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-tricosoxypropan-2-yl] (Z)-heptadec-9-enoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tricosoxypropan-2-yl] (Z)-heptadec-9-enoate (CID 165186896) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tricosoxypropan-2-yl] (Z)-heptadec-9-enoate.

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

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

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

The InChIKey is AYSFOLQAFGYZHL-VLGSPTGOSA-N. The full InChI is InChI=1S/C46H91O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52-42-45(43-54-56(50,51)53-41-44(48)40-47)55-46(49)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h16,18,44-45,47-48H,3-15,17,19-43H2,1-2H3,(H,50,51)/b18-16-.

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

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tricosoxypropan-2-yl] (Z)-heptadec-9-enoate has a molecular weight of 819.20 g/mol, XLogP of 13.26, 46 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-tricosoxypropan-2-yl] (Z)-heptadec-9-enoate is sourced from PubChem (CID 165186896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).