4-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4-oxobutanoic acid

C27H50NO10P — CID 134812365

About 4-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4-oxobutanoic acid

4-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 134812365) has the molecular formula C27H50NO10P and a molecular weight of 579.67 g/mol. Its IUPAC name is 4-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4-oxobutanoic acid
• PubChem CID: 134812365
• Molecular Formula: C27H50NO10P
• Molecular Weight: 579.67 g/mol
• Exact Mass: 579.32
• IUPAC Name: 4-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4-oxobutanoic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC(=O)O
• InChI: InChI=1S/C27H50NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(31)35-22-24(38-27(32)19-18-25(29)30)23-37-39(33,34)36-21-20-28/h9-10,24H,2-8,11-23,28H2,1H3,(H,29,30)(H,33,34)/b10-9-/t24-/m1/s1
• InChIKey: HYIYHUUPCKOGSP-OPSAWKISSA-N
• XLogP: 5.44
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.67
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 4-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4-oxobutanoic acid (CID 134812365) is 4-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4-oxobutanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC(=O)O.

What is the InChIKey of 4-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4-oxobutanoic acid?

The InChIKey is HYIYHUUPCKOGSP-OPSAWKISSA-N. The full InChI is InChI=1S/C27H50NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(31)35-22-24(38-27(32)19-18-25(29)30)23-37-39(33,34)36-21-20-28/h9-10,24H,2-8,11-23,28H2,1H3,(H,29,30)(H,33,34)/b10-9-/t24-/m1/s1.

What are the key properties of 4-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4-oxobutanoic acid?

4-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 579.67 g/mol, XLogP of 5.44, 27 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 134812365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).