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

C36H67O8P — CID 138277895

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

[1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 138277895) has the molecular formula C36H67O8P and a molecular weight of 658.90 g/mol. Its IUPAC name is [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 138277895
• Molecular Formula: C36H67O8P
• Molecular Weight: 658.90 g/mol
• Exact Mass: 658.46
• IUPAC Name: [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C36H67O8P/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)41-3)32-42-35(37)30-28-26-24-22-13-11-9-7-5-2/h12,14,16-17,34H,4-11,13,15,18-33H2,1-3H3,(H,39,40)/b14-12-,17-16-
• InChIKey: VCPCAZVYLCADLA-LEGDJLHISA-N
• XLogP: 10.72
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.90
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	1
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 [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate (CID 138277895) is [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate.

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

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

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

The InChIKey is VCPCAZVYLCADLA-LEGDJLHISA-N. The full InChI is InChI=1S/C36H67O8P/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)41-3)32-42-35(37)30-28-26-24-22-13-11-9-7-5-2/h12,14,16-17,34H,4-11,13,15,18-33H2,1-3H3,(H,39,40)/b14-12-,17-16-.

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

[1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 658.90 g/mol, XLogP of 10.72, 33 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-dodecanoyloxy-3-[hydroxy(methoxy)phosphoryl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 138277895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).