[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate

C37H67O10P — CID 156966349

About [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate

[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate (PubChem CID 156966349) has the molecular formula C37H67O10P and a molecular weight of 702.91 g/mol. Its IUPAC name is [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
• PubChem CID: 156966349
• Molecular Formula: C37H67O10P
• Molecular Weight: 702.91 g/mol
• Exact Mass: 702.45
• IUPAC Name: [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C37H67O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-27-34(38)35(39)28-26-30-36(40)45-31-33(32-46-48(42,43)44)47-37(41)29-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,22,24,33-35,38-39H,3-10,12,14-16,19-21,23,25-32H2,1-2H3,(H2,42,43,44)/b13-11-,18-17-,24-22-/t33-,34?,35?/m1/s1
• InChIKey: XFNLGDCKIWLTRG-JLRPDRCWSA-N
• XLogP: 8.56
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.91
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	4
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 [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

The IUPAC name of [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate (CID 156966349) is [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate.

What is the SMILES notation for [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

The canonical SMILES for [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

The InChIKey is XFNLGDCKIWLTRG-JLRPDRCWSA-N. The full InChI is InChI=1S/C37H67O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-27-34(38)35(39)28-26-30-36(40)45-31-33(32-46-48(42,43)44)47-37(41)29-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,22,24,33-35,38-39H,3-10,12,14-16,19-21,23,25-32H2,1-2H3,(H2,42,43,44)/b13-11-,18-17-,24-22-/t33-,34?,35?/m1/s1.

What are the key properties of [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate has a molecular weight of 702.91 g/mol, XLogP of 8.56, 33 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate is sourced from PubChem (CID 156966349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).