[1-decoxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate

C42H73O9P — CID 165195102

About [1-decoxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate

[1-decoxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate (PubChem CID 165195102) has the molecular formula C42H73O9P and a molecular weight of 753.01 g/mol. Its IUPAC name is [1-decoxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate.

Molecular Properties

• Compound Name: [1-decoxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate
• PubChem CID: 165195102
• Molecular Formula: C42H73O9P
• Molecular Weight: 753.01 g/mol
• Exact Mass: 752.50
• IUPAC Name: [1-decoxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COCCCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C42H73O9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-42(45)51-41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,24-25,40-41,43-44H,3-4,6,8-10,12,14,17,20,23,26-39H2,1-2H3,(H,46,47)/b7-5-,13-11-,16-15-,19-18-,22-21-,25-24-
• InChIKey: CFNYZRFIFSEJCE-GALCBNSZSA-N
• XLogP: 10.58
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.01
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-decoxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate?

The IUPAC name of [1-decoxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate (CID 165195102) is [1-decoxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate.

What is the SMILES notation for [1-decoxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate?

The canonical SMILES for [1-decoxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COCCCCCCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-decoxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate?

The InChIKey is CFNYZRFIFSEJCE-GALCBNSZSA-N. The full InChI is InChI=1S/C42H73O9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-42(45)51-41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,24-25,40-41,43-44H,3-4,6,8-10,12,14,17,20,23,26-39H2,1-2H3,(H,46,47)/b7-5-,13-11-,16-15-,19-18-,22-21-,25-24-.

What are the key properties of [1-decoxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate?

[1-decoxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate has a molecular weight of 753.01 g/mol, XLogP of 10.58, 37 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-decoxy-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate is sourced from PubChem (CID 165195102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).