2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxydec-1-enyl]-1-hydroxycyclohexyl]acetic acid

C24H46O4Si — CID 22074428

About 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxydec-1-enyl]-1-hydroxycyclohexyl]acetic acid

2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxydec-1-enyl]-1-hydroxycyclohexyl]acetic acid (PubChem CID 22074428) has the molecular formula C24H46O4Si and a molecular weight of 426.71 g/mol. Its IUPAC name is 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxydec-1-enyl]-1-hydroxycyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxydec-1-enyl]-1-hydroxycyclohexyl]acetic acid
• PubChem CID: 22074428
• Molecular Formula: C24H46O4Si
• Molecular Weight: 426.71 g/mol
• Exact Mass: 426.32
• IUPAC Name: 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxydec-1-enyl]-1-hydroxycyclohexyl]acetic acid
• SMILES: CCCCCCCC(/C=C/C1CCCC(O)(CC(=O)O)C1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C24H46O4Si/c1-7-8-9-10-11-14-21(28-29(5,6)23(2,3)4)16-15-20-13-12-17-24(27,18-20)19-22(25)26/h15-16,20-21,27H,7-14,17-19H2,1-6H3,(H,25,26)/b16-15+
• InChIKey: CHQRYNOIGQRLPT-FOCLMDBBSA-N
• XLogP: 6.69
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.71
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxydec-1-enyl]-1-hydroxycyclohexyl]acetic acid?

The IUPAC name of 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxydec-1-enyl]-1-hydroxycyclohexyl]acetic acid (CID 22074428) is 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxydec-1-enyl]-1-hydroxycyclohexyl]acetic acid.

What is the SMILES notation for 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxydec-1-enyl]-1-hydroxycyclohexyl]acetic acid?

The canonical SMILES for 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxydec-1-enyl]-1-hydroxycyclohexyl]acetic acid is CCCCCCCC(/C=C/C1CCCC(O)(CC(=O)O)C1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxydec-1-enyl]-1-hydroxycyclohexyl]acetic acid?

The InChIKey is CHQRYNOIGQRLPT-FOCLMDBBSA-N. The full InChI is InChI=1S/C24H46O4Si/c1-7-8-9-10-11-14-21(28-29(5,6)23(2,3)4)16-15-20-13-12-17-24(27,18-20)19-22(25)26/h15-16,20-21,27H,7-14,17-19H2,1-6H3,(H,25,26)/b16-15+.

What are the key properties of 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxydec-1-enyl]-1-hydroxycyclohexyl]acetic acid?

2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxydec-1-enyl]-1-hydroxycyclohexyl]acetic acid has a molecular weight of 426.71 g/mol, XLogP of 6.69, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxydec-1-enyl]-1-hydroxycyclohexyl]acetic acid is sourced from PubChem (CID 22074428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).