2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]-1-hydroxycyclohexyl]acetic acid

C27H44O4Si — CID 22074432

About 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]-1-hydroxycyclohexyl]acetic acid

2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]-1-hydroxycyclohexyl]acetic acid (PubChem CID 22074432) has the molecular formula C27H44O4Si and a molecular weight of 460.73 g/mol. Its IUPAC name is 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]-1-hydroxycyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]-1-hydroxycyclohexyl]acetic acid
• PubChem CID: 22074432
• Molecular Formula: C27H44O4Si
• Molecular Weight: 460.73 g/mol
• Exact Mass: 460.30
• IUPAC Name: 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]-1-hydroxycyclohexyl]acetic acid
• SMILES: CC(C)(C)[Si](C)(C)OC(/C=C/C1CCCC(O)(CC(=O)O)C1)CCCCc1ccccc1
• InChI: InChI=1S/C27H44O4Si/c1-26(2,3)32(4,5)31-24(16-10-9-14-22-12-7-6-8-13-22)18-17-23-15-11-19-27(30,20-23)21-25(28)29/h6-8,12-13,17-18,23-24,30H,9-11,14-16,19-21H2,1-5H3,(H,28,29)/b18-17+
• InChIKey: QFPPDVVXZAYGPV-ISLYRVAYSA-N
• XLogP: 6.74
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.73
LogP ≤ 5	6.74
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]oxy-7-phenylhept-1-enyl]-1-hydroxycyclohexyl]acetic acid?

The IUPAC name of 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]-1-hydroxycyclohexyl]acetic acid (CID 22074432) is 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]-1-hydroxycyclohexyl]acetic acid.

What is the SMILES notation for 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]-1-hydroxycyclohexyl]acetic acid?

The canonical SMILES for 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]-1-hydroxycyclohexyl]acetic acid is CC(C)(C)[Si](C)(C)OC(/C=C/C1CCCC(O)(CC(=O)O)C1)CCCCc1ccccc1.

What is the InChIKey of 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]-1-hydroxycyclohexyl]acetic acid?

The InChIKey is QFPPDVVXZAYGPV-ISLYRVAYSA-N. The full InChI is InChI=1S/C27H44O4Si/c1-26(2,3)32(4,5)31-24(16-10-9-14-22-12-7-6-8-13-22)18-17-23-15-11-19-27(30,20-23)21-25(28)29/h6-8,12-13,17-18,23-24,30H,9-11,14-16,19-21H2,1-5H3,(H,28,29)/b18-17+.

What are the key properties of 2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]-1-hydroxycyclohexyl]acetic acid?

2-[3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylhept-1-enyl]-1-hydroxycyclohexyl]acetic acid has a molecular weight of 460.73 g/mol, XLogP of 6.74, 11 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]oxy-7-phenylhept-1-enyl]-1-hydroxycyclohexyl]acetic acid is sourced from PubChem (CID 22074432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).