[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate

C29H51O9P — CID 156970029

About [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate

[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate (PubChem CID 156970029) has the molecular formula C29H51O9P and a molecular weight of 574.69 g/mol. Its IUPAC name is [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
• PubChem CID: 156970029
• Molecular Formula: C29H51O9P
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.33
• IUPAC Name: [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
• SMILES: CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C29H51O9P/c1-3-5-7-13-18-22-28(31)36-24-27(25-37-39(33,34)35)38-29(32)23-19-15-12-10-8-9-11-14-17-21-26(30)20-16-6-4-2/h6,11,14,16-17,21,26-27,30H,3-5,7-10,12-13,15,18-20,22-25H2,1-2H3,(H2,33,34,35)/b14-11+,16-6+,21-17+/t26?,27-/m1/s1
• InChIKey: FEKYJDMFQIRSLF-ANBOQQQNSA-N
• XLogP: 6.47
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?

The IUPAC name of [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate (CID 156970029) is [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate.

What is the SMILES notation for [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?

The canonical SMILES for [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate is CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?

The InChIKey is FEKYJDMFQIRSLF-ANBOQQQNSA-N. The full InChI is InChI=1S/C29H51O9P/c1-3-5-7-13-18-22-28(31)36-24-27(25-37-39(33,34)35)38-29(32)23-19-15-12-10-8-9-11-14-17-21-26(30)20-16-6-4-2/h6,11,14,16-17,21,26-27,30H,3-5,7-10,12-13,15,18-20,22-25H2,1-2H3,(H2,33,34,35)/b14-11+,16-6+,21-17+/t26?,27-/m1/s1.

What are the key properties of [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?

[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate has a molecular weight of 574.69 g/mol, XLogP of 6.47, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate is sourced from PubChem (CID 156970029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).