[(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

C39H63O9P — CID 156966488

About [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

[(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate (PubChem CID 156966488) has the molecular formula C39H63O9P and a molecular weight of 706.90 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
• PubChem CID: 156966488
• Molecular Formula: C39H63O9P
• Molecular Weight: 706.90 g/mol
• Exact Mass: 706.42
• IUPAC Name: [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)O
• InChI: InChI=1S/C39H63O9P/c1-3-5-7-9-11-13-15-16-18-19-21-23-26-30-36(40)31-27-25-29-33-39(42)48-37(35-47-49(43,44)45)34-46-38(41)32-28-24-22-20-17-14-12-10-8-6-4-2/h5,7,10-13,16,18,21,23,25-27,30,36-37,40H,3-4,6,8-9,14-15,17,19-20,22,24,28-29,31-35H2,1-2H3,(H2,43,44,45)/b7-5-,12-10-,13-11-,18-16-,23-21-,27-25-,30-26-/t36?,37-/m1/s1
• InChIKey: GRESTBCXLJVQHS-XUAKTQADSA-N
• XLogP: 9.48
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.90
LogP ≤ 5	9.48
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-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate (CID 156966488) is [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The InChIKey is GRESTBCXLJVQHS-XUAKTQADSA-N. The full InChI is InChI=1S/C39H63O9P/c1-3-5-7-9-11-13-15-16-18-19-21-23-26-30-36(40)31-27-25-29-33-39(42)48-37(35-47-49(43,44)45)34-46-38(41)32-28-24-22-20-17-14-12-10-8-6-4-2/h5,7,10-13,16,18,21,23,25-27,30,36-37,40H,3-4,6,8-9,14-15,17,19-20,22,24,28-29,31-35H2,1-2H3,(H2,43,44,45)/b7-5-,12-10-,13-11-,18-16-,23-21-,27-25-,30-26-/t36?,37-/m1/s1.

What are the key properties of [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

[(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate has a molecular weight of 706.90 g/mol, XLogP of 9.48, 31 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-phosphonooxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate is sourced from PubChem (CID 156966488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).