[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate

C25H49O9P — CID 52927445

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate (PubChem CID 52927445) has the molecular formula C25H49O9P and a molecular weight of 524.63 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate
• PubChem CID: 52927445
• Molecular Formula: C25H49O9P
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.31
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C25H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)32-20-24(28)22-34-35(30,31)33-21-23(27)19-26/h10-11,23-24,26-28H,2-9,12-22H2,1H3,(H,30,31)/b11-10-/t23-,24+/m0/s1
• InChIKey: XEYMIBOUJRVPFY-GDAYGPEISA-N
• XLogP: 4.80
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
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 [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate (CID 52927445) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate is CCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate?

The InChIKey is XEYMIBOUJRVPFY-GDAYGPEISA-N. The full InChI is InChI=1S/C25H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)32-20-24(28)22-34-35(30,31)33-21-23(27)19-26/h10-11,23-24,26-28H,2-9,12-22H2,1H3,(H,30,31)/b11-10-/t23-,24+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate has a molecular weight of 524.63 g/mol, XLogP of 4.80, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 52927445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).