ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,2,4-trimethyldodec-4-enoate

C24H48O4Si — CID 10812480

About ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,2,4-trimethyldodec-4-enoate

ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,2,4-trimethyldodec-4-enoate (PubChem CID 10812480) has the molecular formula C24H48O4Si and a molecular weight of 428.73 g/mol. Its IUPAC name is ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,2,4-trimethyldodec-4-enoate.

Molecular Properties

• Compound Name: ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,2,4-trimethyldodec-4-enoate
• PubChem CID: 10812480
• Molecular Formula: C24H48O4Si
• Molecular Weight: 428.73 g/mol
• Exact Mass: 428.33
• IUPAC Name: ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,2,4-trimethyldodec-4-enoate
• SMILES: CCCCC[C@H](C/C=C(\C)[C@@H](OC)C(C)(C)C(=O)OCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C24H48O4Si/c1-12-14-15-16-20(28-29(10,11)23(4,5)6)18-17-19(3)21(26-9)24(7,8)22(25)27-13-2/h17,20-21H,12-16,18H2,1-11H3/b19-17+/t20-,21-/m1/s1
• InChIKey: KAONRSGFRFJJEP-OADSPKGTSA-N
• XLogP: 6.90
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.73
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
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 ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,2,4-trimethyldodec-4-enoate?

The IUPAC name of ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,2,4-trimethyldodec-4-enoate (CID 10812480) is ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,2,4-trimethyldodec-4-enoate.

What is the SMILES notation for ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,2,4-trimethyldodec-4-enoate?

The canonical SMILES for ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,2,4-trimethyldodec-4-enoate is CCCCC[C@H](C/C=C(\C)[C@@H](OC)C(C)(C)C(=O)OCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,2,4-trimethyldodec-4-enoate?

The InChIKey is KAONRSGFRFJJEP-OADSPKGTSA-N. The full InChI is InChI=1S/C24H48O4Si/c1-12-14-15-16-20(28-29(10,11)23(4,5)6)18-17-19(3)21(26-9)24(7,8)22(25)27-13-2/h17,20-21H,12-16,18H2,1-11H3/b19-17+/t20-,21-/m1/s1.

What are the key properties of ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,2,4-trimethyldodec-4-enoate?

ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,2,4-trimethyldodec-4-enoate has a molecular weight of 428.73 g/mol, XLogP of 6.90, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,2,4-trimethyldodec-4-enoate is sourced from PubChem (CID 10812480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).