(E,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxonon-7-enal

C19H36O3Si — CID 59869547

About (E,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxonon-7-enal

(E,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxonon-7-enal (PubChem CID 59869547) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is (E,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxonon-7-enal.

Molecular Properties

• Compound Name: (E,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxonon-7-enal
• PubChem CID: 59869547
• Molecular Formula: C19H36O3Si
• Molecular Weight: 340.58 g/mol
• Exact Mass: 340.24
• IUPAC Name: (E,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxonon-7-enal
• SMILES: C/C=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)C=O
• InChI: InChI=1S/C19H36O3Si/c1-11-12-14(2)16(22-23(9,10)18(4,5)6)15(3)17(21)19(7,8)13-20/h11-16H,1-10H3/b12-11+/t14-,15+,16+/m0/s1
• InChIKey: YTODEJNMFNVNSU-DIOFMDIQSA-N
• XLogP: 5.02
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	340.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (E,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxonon-7-enal?

The IUPAC name of (E,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxonon-7-enal (CID 59869547) is (E,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxonon-7-enal.

What is the SMILES notation for (E,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxonon-7-enal?

The canonical SMILES for (E,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxonon-7-enal is C/C=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)C=O.

What is the InChIKey of (E,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxonon-7-enal?

The InChIKey is YTODEJNMFNVNSU-DIOFMDIQSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-11-12-14(2)16(22-23(9,10)18(4,5)6)15(3)17(21)19(7,8)13-20/h11-16H,1-10H3/b12-11+/t14-,15+,16+/m0/s1.

What are the key properties of (E,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxonon-7-enal?

(E,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxonon-7-enal has a molecular weight of 340.58 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,4,6-tetramethyl-3-oxonon-7-enal is sourced from PubChem (CID 59869547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).