[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (9E,12E)-octadeca-9,12-dienoate

C33H61O8P — CID 134752730

About [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (9E,12E)-octadeca-9,12-dienoate

[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (9E,12E)-octadeca-9,12-dienoate (PubChem CID 134752730) has the molecular formula C33H61O8P and a molecular weight of 616.82 g/mol. Its IUPAC name is [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (9E,12E)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (9E,12E)-octadeca-9,12-dienoate
• PubChem CID: 134752730
• Molecular Formula: C33H61O8P
• Molecular Weight: 616.82 g/mol
• Exact Mass: 616.41
• IUPAC Name: [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (9E,12E)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C33H61O8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-19-12-10-8-6-4-2/h11,13,15-16,31H,3-10,12,14,17-30H2,1-2H3,(H2,36,37,38)/b13-11+,16-15+/t31-/m1/s1
• InChIKey: NLNFXIMJPNLHJC-ULEZUJTHSA-N
• XLogP: 9.29
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.82
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (9E,12E)-octadeca-9,12-dienoate?

The IUPAC name of [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (9E,12E)-octadeca-9,12-dienoate (CID 134752730) is [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (9E,12E)-octadeca-9,12-dienoate.

What is the SMILES notation for [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (9E,12E)-octadeca-9,12-dienoate?

The canonical SMILES for [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (9E,12E)-octadeca-9,12-dienoate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (9E,12E)-octadeca-9,12-dienoate?

The InChIKey is NLNFXIMJPNLHJC-ULEZUJTHSA-N. The full InChI is InChI=1S/C33H61O8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-19-12-10-8-6-4-2/h11,13,15-16,31H,3-10,12,14,17-30H2,1-2H3,(H2,36,37,38)/b13-11+,16-15+/t31-/m1/s1.

What are the key properties of [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (9E,12E)-octadeca-9,12-dienoate?

[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (9E,12E)-octadeca-9,12-dienoate has a molecular weight of 616.82 g/mol, XLogP of 9.29, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (9E,12E)-octadeca-9,12-dienoate is sourced from PubChem (CID 134752730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).