3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid

C23H44O5Si — CID 18173023

About 3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid

3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid (PubChem CID 18173023) has the molecular formula C23H44O5Si and a molecular weight of 428.69 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid.

Molecular Properties

• Compound Name: 3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
• PubChem CID: 18173023
• Molecular Formula: C23H44O5Si
• Molecular Weight: 428.69 g/mol
• Exact Mass: 428.30
• IUPAC Name: 3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
• SMILES: C=CCCCC(C)C(O)C(C)C(=O)C(C)(C)C(CC(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H44O5Si/c1-11-12-13-14-16(2)20(26)17(3)21(27)23(7,8)18(15-19(24)25)28-29(9,10)22(4,5)6/h11,16-18,20,26H,1,12-15H2,2-10H3,(H,24,25)
• InChIKey: OFIKBZUYKUKBNG-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.69
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
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 3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid?

The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid (CID 18173023) is 3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid.

What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid?

The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid is C=CCCCC(C)C(O)C(C)C(=O)C(C)(C)C(CC(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid?

The InChIKey is OFIKBZUYKUKBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O5Si/c1-11-12-13-14-16(2)20(26)17(3)21(27)23(7,8)18(15-19(24)25)28-29(9,10)22(4,5)6/h11,16-18,20,26H,1,12-15H2,2-10H3,(H,24,25).

What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid?

3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid has a molecular weight of 428.69 g/mol, XLogP of 5.44, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid is sourced from PubChem (CID 18173023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).