2,3-dihydroxypropyl [3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-2-hydroxypropyl] hydrogen phosphate

C32H55O8P — CID 165221275

About 2,3-dihydroxypropyl [3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-2-hydroxypropyl] hydrogen phosphate

2,3-dihydroxypropyl [3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-2-hydroxypropyl] hydrogen phosphate (PubChem CID 165221275) has the molecular formula C32H55O8P and a molecular weight of 598.76 g/mol. Its IUPAC name is 2,3-dihydroxypropyl [3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-2-hydroxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2,3-dihydroxypropyl [3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-2-hydroxypropyl] hydrogen phosphate
• PubChem CID: 165221275
• Molecular Formula: C32H55O8P
• Molecular Weight: 598.76 g/mol
• Exact Mass: 598.36
• IUPAC Name: 2,3-dihydroxypropyl [3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-2-hydroxypropyl] hydrogen phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(O)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C32H55O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-38-28-32(35)30-40-41(36,37)39-29-31(34)27-33/h3-4,6-7,9-10,12-13,15-16,18-19,31-35H,2,5,8,11,14,17,20-30H2,1H3,(H,36,37)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
• InChIKey: HFWCVUPIQPUGRM-KUBAVDMBSA-N
• XLogP: 6.89
• TPSA: 125.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.76
LogP ≤ 5	6.89
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 [3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-2-hydroxypropyl] hydrogen phosphate?

The IUPAC name of 2,3-dihydroxypropyl [3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-2-hydroxypropyl] hydrogen phosphate (CID 165221275) is 2,3-dihydroxypropyl [3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-2-hydroxypropyl] hydrogen phosphate.

What is the SMILES notation for 2,3-dihydroxypropyl [3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-2-hydroxypropyl] hydrogen phosphate?

The canonical SMILES for 2,3-dihydroxypropyl [3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-2-hydroxypropyl] hydrogen phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(O)COP(=O)(O)OCC(O)CO.

What is the InChIKey of 2,3-dihydroxypropyl [3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-2-hydroxypropyl] hydrogen phosphate?

The InChIKey is HFWCVUPIQPUGRM-KUBAVDMBSA-N. The full InChI is InChI=1S/C32H55O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-38-28-32(35)30-40-41(36,37)39-29-31(34)27-33/h3-4,6-7,9-10,12-13,15-16,18-19,31-35H,2,5,8,11,14,17,20-30H2,1H3,(H,36,37)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-.

What are the key properties of 2,3-dihydroxypropyl [3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-2-hydroxypropyl] hydrogen phosphate?

2,3-dihydroxypropyl [3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-2-hydroxypropyl] hydrogen phosphate has a molecular weight of 598.76 g/mol, XLogP of 6.89, 28 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxypropyl [3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]-2-hydroxypropyl] hydrogen phosphate is sourced from PubChem (CID 165221275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).