[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (E)-octadec-9-enoate

C24H47O9P — CID 154573399

About [(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (E)-octadec-9-enoate

[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (E)-octadec-9-enoate (PubChem CID 154573399) has the molecular formula C24H47O9P and a molecular weight of 510.61 g/mol. Its IUPAC name is [(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (E)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (E)-octadec-9-enoate
• PubChem CID: 154573399
• Molecular Formula: C24H47O9P
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.30
• IUPAC Name: [(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (E)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/b10-9+/t22?,23-/m1/s1
• InChIKey: UJUVFUFXJONDDC-MEQQYENXSA-N
• XLogP: 4.41
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	4.41
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)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (E)-octadec-9-enoate?

The IUPAC name of [(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (E)-octadec-9-enoate (CID 154573399) is [(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (E)-octadec-9-enoate.

What is the SMILES notation for [(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (E)-octadec-9-enoate?

The canonical SMILES for [(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (E)-octadec-9-enoate?

The InChIKey is UJUVFUFXJONDDC-MEQQYENXSA-N. The full InChI is InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/b10-9+/t22?,23-/m1/s1.

What are the key properties of [(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (E)-octadec-9-enoate?

[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (E)-octadec-9-enoate has a molecular weight of 510.61 g/mol, XLogP of 4.41, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (E)-octadec-9-enoate is sourced from PubChem (CID 154573399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).