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

C21H42O3Si — CID 10690561

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

(E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4-trimethyldodec-4-enal (PubChem CID 10690561) has the molecular formula C21H42O3Si and a molecular weight of 370.65 g/mol. Its IUPAC name is (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4-trimethyldodec-4-enal.

Molecular Properties

• Compound Name: (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4-trimethyldodec-4-enal
• PubChem CID: 10690561
• Molecular Formula: C21H42O3Si
• Molecular Weight: 370.65 g/mol
• Exact Mass: 370.29
• IUPAC Name: (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4-trimethyldodec-4-enal
• SMILES: CCCCC[C@H](C/C=C(\C)[C@@H](O)C(C)(C)C=O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H42O3Si/c1-10-11-12-13-18(24-25(8,9)20(3,4)5)15-14-17(2)19(23)21(6,7)16-22/h14,16,18-19,23H,10-13,15H2,1-9H3/b17-14+/t18-,19-/m1/s1
• InChIKey: ZRMGTAOIQPDHGE-BOVXVXHCSA-N
• XLogP: 5.88
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.65
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4-trimethyldodec-4-enal?

The IUPAC name of (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4-trimethyldodec-4-enal (CID 10690561) is (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4-trimethyldodec-4-enal.

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

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

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

The InChIKey is ZRMGTAOIQPDHGE-BOVXVXHCSA-N. The full InChI is InChI=1S/C21H42O3Si/c1-10-11-12-13-18(24-25(8,9)20(3,4)5)15-14-17(2)19(23)21(6,7)16-22/h14,16,18-19,23H,10-13,15H2,1-9H3/b17-14+/t18-,19-/m1/s1.

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

(E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4-trimethyldodec-4-enal has a molecular weight of 370.65 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4-trimethyldodec-4-enal is sourced from PubChem (CID 10690561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).