[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate

C41H69O9P — CID 156966695

About [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate

[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate (PubChem CID 156966695) has the molecular formula C41H69O9P and a molecular weight of 736.97 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
• PubChem CID: 156966695
• Molecular Formula: C41H69O9P
• Molecular Weight: 736.97 g/mol
• Exact Mass: 736.47
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H69O9P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-38(42)34-35-40(43)48-36-39(37-49-51(45,46)47)50-41(44)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21-22,26,28,30,32,38-39,42H,3-4,6,8-10,12,14-16,19-20,23-25,27,29,31,33-37H2,1-2H3,(H2,45,46,47)/b7-5-,13-11-,18-17-,22-21-,28-26-,32-30-/t38?,39-/m1/s1
• InChIKey: DTVBSLHWUSSHQU-YSDPSSEPSA-N
• XLogP: 10.48
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.97
LogP ≤ 5	10.48
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)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate (CID 156966695) is [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

The InChIKey is DTVBSLHWUSSHQU-YSDPSSEPSA-N. The full InChI is InChI=1S/C41H69O9P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-38(42)34-35-40(43)48-36-39(37-49-51(45,46)47)50-41(44)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21-22,26,28,30,32,38-39,42H,3-4,6,8-10,12,14-16,19-20,23-25,27,29,31,33-37H2,1-2H3,(H2,45,46,47)/b7-5-,13-11-,18-17-,22-21-,28-26-,32-30-/t38?,39-/m1/s1.

What are the key properties of [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate has a molecular weight of 736.97 g/mol, XLogP of 10.48, 34 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 156966695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).