[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

C45H81O9P — CID 165195028

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (PubChem CID 165195028) has the molecular formula C45H81O9P and a molecular weight of 797.11 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• PubChem CID: 165195028
• Molecular Formula: C45H81O9P
• Molecular Weight: 797.11 g/mol
• Exact Mass: 796.56
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C45H81O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(48)54-44(42-53-55(49,50)52-40-43(47)39-46)41-51-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22,43-44,46-47H,3-4,6,8-10,12,15,18,21,23-42H2,1-2H3,(H,49,50)/b7-5-,13-11-,16-14-,19-17-,22-20-
• InChIKey: CFFJOZVQZXMIOO-JCXYDHFESA-N
• XLogP: 11.97
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.11
LogP ≤ 5	11.97
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-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate (CID 165195028) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)(O)OCC(O)CO.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

The InChIKey is CFFJOZVQZXMIOO-JCXYDHFESA-N. The full InChI is InChI=1S/C45H81O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(48)54-44(42-53-55(49,50)52-40-43(47)39-46)41-51-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22,43-44,46-47H,3-4,6,8-10,12,15,18,21,23-42H2,1-2H3,(H,49,50)/b7-5-,13-11-,16-14-,19-17-,22-20-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate has a molecular weight of 797.11 g/mol, XLogP of 11.97, 41 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-nonadeca-9,12-dienoxy]propan-2-yl] (11Z,14Z,17Z)-icosa-11,14,17-trienoate is sourced from PubChem (CID 165195028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).