[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate

C42H77O9P — CID 156971650

About [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate

[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate (PubChem CID 156971650) has the molecular formula C42H77O9P and a molecular weight of 757.04 g/mol. Its IUPAC name is [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate
• PubChem CID: 156971650
• Molecular Formula: C42H77O9P
• Molecular Weight: 757.04 g/mol
• Exact Mass: 756.53
• IUPAC Name: [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate
• SMILES: CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O
• InChI: InChI=1S/C42H77O9P/c1-4-5-26-32-39(43)33-28-23-19-15-13-17-21-25-30-35-42(45)51-40(37-50-52(46,47)48)36-49-41(44)34-29-24-20-16-12-10-8-6-7-9-11-14-18-22-27-31-38(2)3/h19,23,28,33,38,40H,4-18,20-22,24-27,29-32,34-37H2,1-3H3,(H2,46,47,48)/b23-19-,33-28+/t40-/m1/s1
• InChIKey: MJOCECBVCQTSTN-OYSDESEXSA-N
• XLogP: 11.83
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.04
LogP ≤ 5	11.83
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] 19-methylicosanoate?

The IUPAC name of [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate (CID 156971650) is [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate.

What is the SMILES notation for [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate?

The canonical SMILES for [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate is CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate?

The InChIKey is MJOCECBVCQTSTN-OYSDESEXSA-N. The full InChI is InChI=1S/C42H77O9P/c1-4-5-26-32-39(43)33-28-23-19-15-13-17-21-25-30-35-42(45)51-40(37-50-52(46,47)48)36-49-41(44)34-29-24-20-16-12-10-8-6-7-9-11-14-18-22-27-31-38(2)3/h19,23,28,33,38,40H,4-18,20-22,24-27,29-32,34-37H2,1-3H3,(H2,46,47,48)/b23-19-,33-28+/t40-/m1/s1.

What are the key properties of [(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate?

[(2R)-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] 19-methylicosanoate has a molecular weight of 757.04 g/mol, XLogP of 11.83, 38 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] 19-methylicosanoate is sourced from PubChem (CID 156971650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).