[(2E,6E)-9-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate

C23H42O4Si — CID 102574037

About [(2E,6E)-9-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate

[(2E,6E)-9-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate (PubChem CID 102574037) has the molecular formula C23H42O4Si and a molecular weight of 410.67 g/mol. Its IUPAC name is [(2E,6E)-9-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate.

Molecular Properties

• Compound Name: [(2E,6E)-9-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate
• PubChem CID: 102574037
• Molecular Formula: C23H42O4Si
• Molecular Weight: 410.67 g/mol
• Exact Mass: 410.29
• IUPAC Name: [(2E,6E)-9-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate
• SMILES: CC(=O)OC/C=C(\C)CC/C=C(\C)CCC1OC1(C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H42O4Si/c1-18(11-10-12-19(2)15-16-25-20(3)24)13-14-21-23(7,27-21)17-26-28(8,9)22(4,5)6/h11,15,21H,10,12-14,16-17H2,1-9H3/b18-11+,19-15+
• InChIKey: ZWKOYMXVYSAZNF-CFBAGHHKSA-N
• XLogP: 6.18
• TPSA: 48.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.67
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-9-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate?

The IUPAC name of [(2E,6E)-9-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate (CID 102574037) is [(2E,6E)-9-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate.

What is the SMILES notation for [(2E,6E)-9-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate?

The canonical SMILES for [(2E,6E)-9-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate is CC(=O)OC/C=C(\C)CC/C=C(\C)CCC1OC1(C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2E,6E)-9-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate?

The InChIKey is ZWKOYMXVYSAZNF-CFBAGHHKSA-N. The full InChI is InChI=1S/C23H42O4Si/c1-18(11-10-12-19(2)15-16-25-20(3)24)13-14-21-23(7,27-21)17-26-28(8,9)22(4,5)6/h11,15,21H,10,12-14,16-17H2,1-9H3/b18-11+,19-15+.

What are the key properties of [(2E,6E)-9-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate?

[(2E,6E)-9-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate has a molecular weight of 410.67 g/mol, XLogP of 6.18, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,6E)-9-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate is sourced from PubChem (CID 102574037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).