(2S,3S,4S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-6,8-dienal

C18H34O2Si — CID 135013444

About (2S,3S,4S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-6,8-dienal

(2S,3S,4S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-6,8-dienal (PubChem CID 135013444) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is (2S,3S,4S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-6,8-dienal.

Molecular Properties

• Compound Name: (2S,3S,4S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-6,8-dienal
• PubChem CID: 135013444
• Molecular Formula: C18H34O2Si
• Molecular Weight: 310.55 g/mol
• Exact Mass: 310.23
• IUPAC Name: (2S,3S,4S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-6,8-dienal
• SMILES: C=C/C=C(\C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O
• InChI: InChI=1S/C18H34O2Si/c1-10-11-14(2)12-15(3)17(16(4)13-19)20-21(8,9)18(5,6)7/h10-11,13,15-17H,1,12H2,2-9H3/b14-11+/t15-,16+,17-/m0/s1
• InChIKey: BTGYIGJLOSWGBP-FOMDXISQSA-N
• XLogP: 5.37
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	310.55
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-6,8-dienal?

The IUPAC name of (2S,3S,4S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-6,8-dienal (CID 135013444) is (2S,3S,4S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-6,8-dienal.

What is the SMILES notation for (2S,3S,4S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-6,8-dienal?

The canonical SMILES for (2S,3S,4S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-6,8-dienal is C=C/C=C(\C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O.

What is the InChIKey of (2S,3S,4S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-6,8-dienal?

The InChIKey is BTGYIGJLOSWGBP-FOMDXISQSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-10-11-14(2)12-15(3)17(16(4)13-19)20-21(8,9)18(5,6)7/h10-11,13,15-17H,1,12H2,2-9H3/b14-11+/t15-,16+,17-/m0/s1.

What are the key properties of (2S,3S,4S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-6,8-dienal?

(2S,3S,4S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-6,8-dienal has a molecular weight of 310.55 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,6E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnona-6,8-dienal is sourced from PubChem (CID 135013444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).