2,3-dihydroxypropyl [2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propyl] hydrogen phosphate

C30H53O8P — CID 165300129

About 2,3-dihydroxypropyl [2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propyl] hydrogen phosphate

2,3-dihydroxypropyl [2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propyl] hydrogen phosphate (PubChem CID 165300129) has the molecular formula C30H53O8P and a molecular weight of 572.72 g/mol. Its IUPAC name is 2,3-dihydroxypropyl [2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2,3-dihydroxypropyl [2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propyl] hydrogen phosphate
• PubChem CID: 165300129
• Molecular Formula: C30H53O8P
• Molecular Weight: 572.72 g/mol
• Exact Mass: 572.35
• IUPAC Name: 2,3-dihydroxypropyl [2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propyl] hydrogen phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCOCC(O)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C30H53O8P/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/h3-4,6-7,9-10,12-13,15-16,29-33H,2,5,8,11,14,17-28H2,1H3,(H,34,35)/b4-3-,7-6-,10-9-,13-12-,16-15-
• InChIKey: TZXIIRCKJOWBCH-JLNKQSITSA-N
• XLogP: 6.33
• TPSA: 125.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.72
LogP ≤ 5	6.33
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-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propyl] hydrogen phosphate?

The IUPAC name of 2,3-dihydroxypropyl [2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propyl] hydrogen phosphate (CID 165300129) is 2,3-dihydroxypropyl [2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propyl] hydrogen phosphate.

What is the SMILES notation for 2,3-dihydroxypropyl [2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propyl] hydrogen phosphate?

The canonical SMILES for 2,3-dihydroxypropyl [2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propyl] hydrogen phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCOCC(O)COP(=O)(O)OCC(O)CO.

What is the InChIKey of 2,3-dihydroxypropyl [2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propyl] hydrogen phosphate?

The InChIKey is TZXIIRCKJOWBCH-JLNKQSITSA-N. The full InChI is InChI=1S/C30H53O8P/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/h3-4,6-7,9-10,12-13,15-16,29-33H,2,5,8,11,14,17-28H2,1H3,(H,34,35)/b4-3-,7-6-,10-9-,13-12-,16-15-.

What are the key properties of 2,3-dihydroxypropyl [2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propyl] hydrogen phosphate?

2,3-dihydroxypropyl [2-hydroxy-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propyl] hydrogen phosphate has a molecular weight of 572.72 g/mol, XLogP of 6.33, 27 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-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoxy]propyl] hydrogen phosphate is sourced from PubChem (CID 165300129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).