4-[6-(1-hydroxyethyl)-3-[3-(3-hydroxy-4-methyl-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid

C28H40O6S — CID 126669637

About 4-[6-(1-hydroxyethyl)-3-[3-(3-hydroxy-4-methyl-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid

4-[6-(1-hydroxyethyl)-3-[3-(3-hydroxy-4-methyl-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid (PubChem CID 126669637) has the molecular formula C28H40O6S and a molecular weight of 504.69 g/mol. Its IUPAC name is 4-[6-(1-hydroxyethyl)-3-[3-(3-hydroxy-4-methyl-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-(1-hydroxyethyl)-3-[3-(3-hydroxy-4-methyl-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid
• PubChem CID: 126669637
• Molecular Formula: C28H40O6S
• Molecular Weight: 504.69 g/mol
• Exact Mass: 504.25
• IUPAC Name: 4-[6-(1-hydroxyethyl)-3-[3-(3-hydroxy-4-methyl-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid
• SMILES: CCCc1c(SCCCOc2ccc(C(C)O)c(OCCCC(=O)O)c2CCC)ccc(C)c1O
• InChI: InChI=1S/C28H40O6S/c1-5-9-22-24(14-13-21(20(4)29)28(22)34-16-7-11-26(30)31)33-17-8-18-35-25-15-12-19(3)27(32)23(25)10-6-2/h12-15,20,29,32H,5-11,16-18H2,1-4H3,(H,30,31)
• InChIKey: WVZYBUYESVKJJI-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.69
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-hydroxyethyl)-3-[3-(3-hydroxy-4-methyl-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid?

The IUPAC name of 4-[6-(1-hydroxyethyl)-3-[3-(3-hydroxy-4-methyl-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid (CID 126669637) is 4-[6-(1-hydroxyethyl)-3-[3-(3-hydroxy-4-methyl-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid.

What is the SMILES notation for 4-[6-(1-hydroxyethyl)-3-[3-(3-hydroxy-4-methyl-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid?

The canonical SMILES for 4-[6-(1-hydroxyethyl)-3-[3-(3-hydroxy-4-methyl-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid is CCCc1c(SCCCOc2ccc(C(C)O)c(OCCCC(=O)O)c2CCC)ccc(C)c1O.

What is the InChIKey of 4-[6-(1-hydroxyethyl)-3-[3-(3-hydroxy-4-methyl-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid?

The InChIKey is WVZYBUYESVKJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O6S/c1-5-9-22-24(14-13-21(20(4)29)28(22)34-16-7-11-26(30)31)33-17-8-18-35-25-15-12-19(3)27(32)23(25)10-6-2/h12-15,20,29,32H,5-11,16-18H2,1-4H3,(H,30,31).

What are the key properties of 4-[6-(1-hydroxyethyl)-3-[3-(3-hydroxy-4-methyl-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid?

4-[6-(1-hydroxyethyl)-3-[3-(3-hydroxy-4-methyl-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid has a molecular weight of 504.69 g/mol, XLogP of 6.46, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1-hydroxyethyl)-3-[3-(3-hydroxy-4-methyl-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid is sourced from PubChem (CID 126669637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).