[1-henicosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate

C47H91O8P — CID 138300655

About [1-henicosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate

[1-henicosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate (PubChem CID 138300655) has the molecular formula C47H91O8P and a molecular weight of 815.21 g/mol. Its IUPAC name is [1-henicosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [1-henicosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate
• PubChem CID: 138300655
• Molecular Formula: C47H91O8P
• Molecular Weight: 815.21 g/mol
• Exact Mass: 814.65
• IUPAC Name: [1-henicosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C47H91O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-47(49)55-45(44-54-56(50,51)52-3)43-53-46(48)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18,20,45H,4-17,19,21-44H2,1-3H3,(H,50,51)/b20-18-
• InChIKey: XVAOTKZFLDNSLX-ZZEZOPTASA-N
• XLogP: 15.23
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.21
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-henicosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate?

The IUPAC name of [1-henicosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate (CID 138300655) is [1-henicosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate.

What is the SMILES notation for [1-henicosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate?

The canonical SMILES for [1-henicosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [1-henicosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate?

The InChIKey is XVAOTKZFLDNSLX-ZZEZOPTASA-N. The full InChI is InChI=1S/C47H91O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-47(49)55-45(44-54-56(50,51)52-3)43-53-46(48)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18,20,45H,4-17,19,21-44H2,1-3H3,(H,50,51)/b20-18-.

What are the key properties of [1-henicosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate?

[1-henicosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate has a molecular weight of 815.21 g/mol, XLogP of 15.23, 45 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-henicosanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 138300655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).