2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid

C23H36O4Si — CID 19836141

About 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid

2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (PubChem CID 19836141) has the molecular formula C23H36O4Si and a molecular weight of 404.62 g/mol. Its IUPAC name is 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
• PubChem CID: 19836141
• Molecular Formula: C23H36O4Si
• Molecular Weight: 404.62 g/mol
• Exact Mass: 404.24
• IUPAC Name: 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
• SMILES: CC(C)(C)[Si](C)(C)OC(CCC1=CCC(O)C1CC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C23H36O4Si/c1-23(2,3)28(4,5)27-19(15-17-9-7-6-8-10-17)13-11-18-12-14-21(24)20(18)16-22(25)26/h6-10,12,19-21,24H,11,13-16H2,1-5H3,(H,25,26)
• InChIKey: YLKRZDBLKDUTBT-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.62
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?

The IUPAC name of 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid (CID 19836141) is 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid.

What is the SMILES notation for 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?

The canonical SMILES for 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is CC(C)(C)[Si](C)(C)OC(CCC1=CCC(O)C1CC(=O)O)Cc1ccccc1.

What is the InChIKey of 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?

The InChIKey is YLKRZDBLKDUTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4Si/c1-23(2,3)28(4,5)27-19(15-17-9-7-6-8-10-17)13-11-18-12-14-21(24)20(18)16-22(25)26/h6-10,12,19-21,24H,11,13-16H2,1-5H3,(H,25,26).

What are the key properties of 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid?

2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid has a molecular weight of 404.62 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 19836141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).