2,3-dihydroxypropyl [2-hydroxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] hydrogen phosphate

C30H59O8P — CID 165219064

About 2,3-dihydroxypropyl [2-hydroxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] hydrogen phosphate

2,3-dihydroxypropyl [2-hydroxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] hydrogen phosphate (PubChem CID 165219064) has the molecular formula C30H59O8P and a molecular weight of 578.77 g/mol. Its IUPAC name is 2,3-dihydroxypropyl [2-hydroxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2,3-dihydroxypropyl [2-hydroxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] hydrogen phosphate
• PubChem CID: 165219064
• Molecular Formula: C30H59O8P
• Molecular Weight: 578.77 g/mol
• Exact Mass: 578.39
• IUPAC Name: 2,3-dihydroxypropyl [2-hydroxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] hydrogen phosphate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCOCC(O)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C30H59O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36-26-30(33)28-38-39(34,35)37-27-29(32)25-31/h8-9,11-12,29-33H,2-7,10,13-28H2,1H3,(H,34,35)/b9-8-,12-11-
• InChIKey: GWXQTUBLQQQGOD-MURFETPASA-N
• XLogP: 7.00
• TPSA: 125.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.77
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
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 2,3-dihydroxypropyl [2-hydroxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] hydrogen phosphate?

The IUPAC name of 2,3-dihydroxypropyl [2-hydroxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] hydrogen phosphate (CID 165219064) is 2,3-dihydroxypropyl [2-hydroxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] hydrogen phosphate.

What is the SMILES notation for 2,3-dihydroxypropyl [2-hydroxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] hydrogen phosphate?

The canonical SMILES for 2,3-dihydroxypropyl [2-hydroxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] hydrogen phosphate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCOCC(O)COP(=O)(O)OCC(O)CO.

What is the InChIKey of 2,3-dihydroxypropyl [2-hydroxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] hydrogen phosphate?

The InChIKey is GWXQTUBLQQQGOD-MURFETPASA-N. The full InChI is InChI=1S/C30H59O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36-26-30(33)28-38-39(34,35)37-27-29(32)25-31/h8-9,11-12,29-33H,2-7,10,13-28H2,1H3,(H,34,35)/b9-8-,12-11-.

What are the key properties of 2,3-dihydroxypropyl [2-hydroxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] hydrogen phosphate?

2,3-dihydroxypropyl [2-hydroxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] hydrogen phosphate has a molecular weight of 578.77 g/mol, XLogP of 7.00, 30 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxypropyl [2-hydroxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] hydrogen phosphate is sourced from PubChem (CID 165219064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).