[(5E,9E)-12-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate

C26H48O4Si — CID 134834148

About [(5E,9E)-12-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate

[(5E,9E)-12-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate (PubChem CID 134834148) has the molecular formula C26H48O4Si and a molecular weight of 452.75 g/mol. Its IUPAC name is [(5E,9E)-12-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate.

Molecular Properties

• Compound Name: [(5E,9E)-12-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate
• PubChem CID: 134834148
• Molecular Formula: C26H48O4Si
• Molecular Weight: 452.75 g/mol
• Exact Mass: 452.33
• IUPAC Name: [(5E,9E)-12-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate
• SMILES: CC(=O)OC(C)CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H48O4Si/c1-20(15-12-16-22(3)29-23(4)27)13-11-14-21(2)17-18-24-26(8,30-24)19-28-31(9,10)25(5,6)7/h14-15,22,24H,11-13,16-19H2,1-10H3/b20-15+,21-14+
• InChIKey: YHCKXKICIOANCA-KFYWUQIFSA-N
• XLogP: 7.35
• TPSA: 48.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.75
LogP ≤ 5	7.35
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 [(5E,9E)-12-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate?

The IUPAC name of [(5E,9E)-12-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate (CID 134834148) is [(5E,9E)-12-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate.

What is the SMILES notation for [(5E,9E)-12-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate?

The canonical SMILES for [(5E,9E)-12-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate is CC(=O)OC(C)CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(5E,9E)-12-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate?

The InChIKey is YHCKXKICIOANCA-KFYWUQIFSA-N. The full InChI is InChI=1S/C26H48O4Si/c1-20(15-12-16-22(3)29-23(4)27)13-11-14-21(2)17-18-24-26(8,30-24)19-28-31(9,10)25(5,6)7/h14-15,22,24H,11-13,16-19H2,1-10H3/b20-15+,21-14+.

What are the key properties of [(5E,9E)-12-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate?

[(5E,9E)-12-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate has a molecular weight of 452.75 g/mol, XLogP of 7.35, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5E,9E)-12-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate is sourced from PubChem (CID 134834148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).