[(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate

C38H67O9P — CID 156970981

About [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate

[(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate (PubChem CID 156970981) has the molecular formula C38H67O9P and a molecular weight of 698.92 g/mol. Its IUPAC name is [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
• PubChem CID: 156970981
• Molecular Formula: C38H67O9P
• Molecular Weight: 698.92 g/mol
• Exact Mass: 698.45
• IUPAC Name: [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)O
• InChI: InChI=1S/C38H67O9P/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-28-35(39)29-26-31-38(41)47-36(33-46-48(42,43)44)32-45-37(40)30-25-22-19-16-13-14-17-20-23-27-34(2)3/h8-9,11-12,18,21,24,28,34-36,39H,4-7,10,13-17,19-20,22-23,25-27,29-33H2,1-3H3,(H2,42,43,44)/b9-8-,12-11-,21-18-,28-24+/t35-,36+/m0/s1
• InChIKey: MBPHOTUOHFXJTJ-JHYMJPJESA-N
• XLogP: 9.61
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.92
LogP ≤ 5	9.61
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-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate (CID 156970981) is [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

The InChIKey is MBPHOTUOHFXJTJ-JHYMJPJESA-N. The full InChI is InChI=1S/C38H67O9P/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-28-35(39)29-26-31-38(41)47-36(33-46-48(42,43)44)32-45-37(40)30-25-22-19-16-13-14-17-20-23-27-34(2)3/h8-9,11-12,18,21,24,28,34-36,39H,4-7,10,13-17,19-20,22-23,25-27,29-33H2,1-3H3,(H2,42,43,44)/b9-8-,12-11-,21-18-,28-24+/t35-,36+/m0/s1.

What are the key properties of [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

[(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate has a molecular weight of 698.92 g/mol, XLogP of 9.61, 32 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(13-methyltetradecanoyloxy)-3-phosphonooxypropan-2-yl] (5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate is sourced from PubChem (CID 156970981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).