[(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate

C41H75O9P — CID 156971544

About [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate

[(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate (PubChem CID 156971544) has the molecular formula C41H75O9P and a molecular weight of 743.02 g/mol. Its IUPAC name is [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate
• PubChem CID: 156971544
• Molecular Formula: C41H75O9P
• Molecular Weight: 743.02 g/mol
• Exact Mass: 742.51
• IUPAC Name: [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O
• InChI: InChI=1S/C41H75O9P/c1-4-5-6-7-16-21-26-31-38(42)32-27-22-19-24-29-34-41(44)50-39(36-49-51(45,46)47)35-48-40(43)33-28-23-18-15-13-11-9-8-10-12-14-17-20-25-30-37(2)3/h16,21,26,31,37,39H,4-15,17-20,22-25,27-30,32-36H2,1-3H3,(H2,45,46,47)/b21-16-,31-26+/t39-/m1/s1
• InChIKey: ZNDQPQPSGGHWDF-LBYOJYBTSA-N
• XLogP: 11.44
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.02
LogP ≤ 5	11.44
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-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate?

The IUPAC name of [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate (CID 156971544) is [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate.

What is the SMILES notation for [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate?

The canonical SMILES for [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate?

The InChIKey is ZNDQPQPSGGHWDF-LBYOJYBTSA-N. The full InChI is InChI=1S/C41H75O9P/c1-4-5-6-7-16-21-26-31-38(42)32-27-22-19-24-29-34-41(44)50-39(36-49-51(45,46)47)35-48-40(43)33-28-23-18-15-13-11-9-8-10-12-14-17-20-25-30-37(2)3/h16,21,26,31,37,39H,4-15,17-20,22-25,27-30,32-36H2,1-3H3,(H2,45,46,47)/b21-16-,31-26+/t39-/m1/s1.

What are the key properties of [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate?

[(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate has a molecular weight of 743.02 g/mol, XLogP of 11.44, 37 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropyl] 18-methylnonadecanoate is sourced from PubChem (CID 156971544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).