[(2R)-1-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate

C41H75O9P — CID 156968019

About [(2R)-1-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate

[(2R)-1-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate (PubChem CID 156968019) has the molecular formula C41H75O9P and a molecular weight of 743.02 g/mol. Its IUPAC name is [(2R)-1-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate
• PubChem CID: 156968019
• Molecular Formula: C41H75O9P
• Molecular Weight: 743.02 g/mol
• Exact Mass: 742.51
• IUPAC Name: [(2R)-1-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H75O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-31-35-41(44)50-39(37-49-51(45,46)47)36-48-40(43)34-30-27-23-25-29-33-38(42)32-28-24-21-10-8-6-4-2/h21,24,28,32,39H,3-20,22-23,25-27,29-31,33-37H2,1-2H3,(H2,45,46,47)/b24-21-,32-28+/t39-/m1/s1
• InChIKey: BHLYLGVUVFJXTA-ZFSHXTSASA-N
• XLogP: 11.58
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.02
LogP ≤ 5	11.58
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)-1-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate?

The IUPAC name of [(2R)-1-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate (CID 156968019) is [(2R)-1-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate.

What is the SMILES notation for [(2R)-1-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate?

The canonical SMILES for [(2R)-1-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate?

The InChIKey is BHLYLGVUVFJXTA-ZFSHXTSASA-N. The full InChI is InChI=1S/C41H75O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-31-35-41(44)50-39(37-49-51(45,46)47)36-48-40(43)34-30-27-23-25-29-33-38(42)32-28-24-21-10-8-6-4-2/h21,24,28,32,39H,3-20,22-23,25-27,29-31,33-37H2,1-2H3,(H2,45,46,47)/b24-21-,32-28+/t39-/m1/s1.

What are the key properties of [(2R)-1-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate?

[(2R)-1-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate has a molecular weight of 743.02 g/mol, XLogP of 11.58, 38 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] icosanoate is sourced from PubChem (CID 156968019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).