2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate

C23H41F3O5Si — CID 22889256

About 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate

2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 22889256) has the molecular formula C23H41F3O5Si and a molecular weight of 482.66 g/mol. Its IUPAC name is 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate
• PubChem CID: 22889256
• Molecular Formula: C23H41F3O5Si
• Molecular Weight: 482.66 g/mol
• Exact Mass: 482.27
• IUPAC Name: 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate
• SMILES: C=C1C(CCOC(=O)C(C)(C)C)OC(CCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F)C1OC
• InChI: InChI=1S/C23H41F3O5Si/c1-15-16(13-14-29-20(27)21(2,3)4)30-17(19(15)28-8)11-12-18(23(24,25)26)31-32(9,10)22(5,6)7/h16-19H,1,11-14H2,2-10H3
• InChIKey: CLDSSUMJEUPRPH-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.66
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate?

The IUPAC name of 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate (CID 22889256) is 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate?

The canonical SMILES for 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate is C=C1C(CCOC(=O)C(C)(C)C)OC(CCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F)C1OC.

What is the InChIKey of 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate?

The InChIKey is CLDSSUMJEUPRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41F3O5Si/c1-15-16(13-14-29-20(27)21(2,3)4)30-17(19(15)28-8)11-12-18(23(24,25)26)31-32(9,10)22(5,6)7/h16-19H,1,11-14H2,2-10H3.

What are the key properties of 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate?

2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 482.66 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 22889256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).