methyl (9R,12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate

C25H48O4Si — CID 11453494

About methyl (9R,12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate

methyl (9R,12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate (PubChem CID 11453494) has the molecular formula C25H48O4Si and a molecular weight of 440.74 g/mol. Its IUPAC name is methyl (9R,12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate.

Molecular Properties

• Compound Name: methyl (9R,12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate
• PubChem CID: 11453494
• Molecular Formula: C25H48O4Si
• Molecular Weight: 440.74 g/mol
• Exact Mass: 440.33
• IUPAC Name: methyl (9R,12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate
• SMILES: CC/C=C\C/C=C\CC(O)[C@@H](CCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H48O4Si/c1-8-9-10-11-13-16-19-22(26)23(29-30(6,7)25(2,3)4)20-17-14-12-15-18-21-24(27)28-5/h9-10,13,16,22-23,26H,8,11-12,14-15,17-21H2,1-7H3/b10-9-,16-13-/t22?,23-/m1/s1
• InChIKey: XABALNAETSCZGV-ZPAKFSNOSA-N
• XLogP: 6.94
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.74
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (9R,12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate?

The IUPAC name of methyl (9R,12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate (CID 11453494) is methyl (9R,12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate.

What is the SMILES notation for methyl (9R,12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate?

The canonical SMILES for methyl (9R,12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate is CC/C=C\C/C=C\CC(O)[C@@H](CCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (9R,12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate?

The InChIKey is XABALNAETSCZGV-ZPAKFSNOSA-N. The full InChI is InChI=1S/C25H48O4Si/c1-8-9-10-11-13-16-19-22(26)23(29-30(6,7)25(2,3)4)20-17-14-12-15-18-21-24(27)28-5/h9-10,13,16,22-23,26H,8,11-12,14-15,17-21H2,1-7H3/b10-9-,16-13-/t22?,23-/m1/s1.

What are the key properties of methyl (9R,12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate?

methyl (9R,12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate has a molecular weight of 440.74 g/mol, XLogP of 6.94, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (9R,12Z,15Z)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxyoctadeca-12,15-dienoate is sourced from PubChem (CID 11453494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).