[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate

C46H85O9P — CID 156970615

About [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate

[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate (PubChem CID 156970615) has the molecular formula C46H85O9P and a molecular weight of 813.15 g/mol. Its IUPAC name is [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate
• PubChem CID: 156970615
• Molecular Formula: C46H85O9P
• Molecular Weight: 813.15 g/mol
• Exact Mass: 812.59
• IUPAC Name: [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate
• SMILES: CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)O
• InChI: InChI=1S/C46H85O9P/c1-4-6-30-36-43(47)37-32-27-23-19-17-21-25-29-34-39-46(49)55-44(41-54-56(50,51)52)40-53-45(48)38-33-28-24-20-16-14-12-10-8-7-9-11-13-15-18-22-26-31-35-42(3)5-2/h23,27,32,37,42,44H,4-22,24-26,28-31,33-36,38-41H2,1-3H3,(H2,50,51,52)/b27-23-,37-32+/t42?,44-/m1/s1
• InChIKey: ZGIKVAILYSYWOC-NXBISUDBSA-N
• XLogP: 13.39
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.15
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate?

The IUPAC name of [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate (CID 156970615) is [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate.

What is the SMILES notation for [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate?

The canonical SMILES for [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate is CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate?

The InChIKey is ZGIKVAILYSYWOC-NXBISUDBSA-N. The full InChI is InChI=1S/C46H85O9P/c1-4-6-30-36-43(47)37-32-27-23-19-17-21-25-29-34-39-46(49)55-44(41-54-56(50,51)52)40-53-45(48)38-33-28-24-20-16-14-12-10-8-7-9-11-13-15-18-22-26-31-35-42(3)5-2/h23,27,32,37,42,44H,4-22,24-26,28-31,33-36,38-41H2,1-3H3,(H2,50,51,52)/b27-23-,37-32+/t42?,44-/m1/s1.

What are the key properties of [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate?

[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate has a molecular weight of 813.15 g/mol, XLogP of 13.39, 42 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate is sourced from PubChem (CID 156970615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).