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

C23H46O4Si — CID 11090989

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

ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4-trimethyldodec-4-enoate (PubChem CID 11090989) has the molecular formula C23H46O4Si and a molecular weight of 414.70 g/mol. Its IUPAC name is ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4-trimethyldodec-4-enoate.

Molecular Properties

• Compound Name: ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4-trimethyldodec-4-enoate
• PubChem CID: 11090989
• Molecular Formula: C23H46O4Si
• Molecular Weight: 414.70 g/mol
• Exact Mass: 414.32
• IUPAC Name: ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4-trimethyldodec-4-enoate
• SMILES: CCCCC[C@H](C/C=C(\C)[C@@H](O)C(C)(C)C(=O)OCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H46O4Si/c1-11-13-14-15-19(27-28(9,10)22(4,5)6)17-16-18(3)20(24)23(7,8)21(25)26-12-2/h16,19-20,24H,11-15,17H2,1-10H3/b18-16+/t19-,20-/m1/s1
• InChIKey: LMXAPAVZWCTWQO-MJZWWFLCSA-N
• XLogP: 6.24
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.70
LogP ≤ 5	6.24
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 ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4-trimethyldodec-4-enoate?

The IUPAC name of ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4-trimethyldodec-4-enoate (CID 11090989) is ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4-trimethyldodec-4-enoate.

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

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

The InChIKey is LMXAPAVZWCTWQO-MJZWWFLCSA-N. The full InChI is InChI=1S/C23H46O4Si/c1-11-13-14-15-19(27-28(9,10)22(4,5)6)17-16-18(3)20(24)23(7,8)21(25)26-12-2/h16,19-20,24H,11-15,17H2,1-10H3/b18-16+/t19-,20-/m1/s1.

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

ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4-trimethyldodec-4-enoate has a molecular weight of 414.70 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 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-hydroxy-2,2,4-trimethyldodec-4-enoate is sourced from PubChem (CID 11090989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).