[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate

C34H63O10P — CID 138268906

About [1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate

[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 138268906) has the molecular formula C34H63O10P and a molecular weight of 662.84 g/mol. Its IUPAC name is [1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 138268906
• Molecular Formula: C34H63O10P
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.42
• IUPAC Name: [1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCC
• InChI: InChI=1S/C34H63O10P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-34(38)44-32(28-36)30-42-45(39,40)41-29-31(27-35)43-33(37)25-23-21-8-6-4-2/h10-11,13-14,31-32,35-36H,3-9,12,15-30H2,1-2H3,(H,39,40)/b11-10-,14-13-
• InChIKey: UAPPUEDESICGLB-XVTLYKPTSA-N
• XLogP: 7.88
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate (CID 138268906) is [1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCC.

What is the InChIKey of [1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is UAPPUEDESICGLB-XVTLYKPTSA-N. The full InChI is InChI=1S/C34H63O10P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-34(38)44-32(28-36)30-42-45(39,40)41-29-31(27-35)43-33(37)25-23-21-8-6-4-2/h10-11,13-14,31-32,35-36H,3-9,12,15-30H2,1-2H3,(H,39,40)/b11-10-,14-13-.

What are the key properties of [1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate?

[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 662.84 g/mol, XLogP of 7.88, 32 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 138268906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).