4-[3-carboxy-4-(3,5-dibutyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-dibutyl-4-hydroxyphenyl)methyl]butanoic acid

C38H58O6S — CID 23049838

About 4-[3-carboxy-4-(3,5-dibutyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-dibutyl-4-hydroxyphenyl)methyl]butanoic acid

4-[3-carboxy-4-(3,5-dibutyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-dibutyl-4-hydroxyphenyl)methyl]butanoic acid (PubChem CID 23049838) has the molecular formula C38H58O6S and a molecular weight of 642.94 g/mol. Its IUPAC name is 4-[3-carboxy-4-(3,5-dibutyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-dibutyl-4-hydroxyphenyl)methyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-carboxy-4-(3,5-dibutyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-dibutyl-4-hydroxyphenyl)methyl]butanoic acid
• PubChem CID: 23049838
• Molecular Formula: C38H58O6S
• Molecular Weight: 642.94 g/mol
• Exact Mass: 642.40
• IUPAC Name: 4-[3-carboxy-4-(3,5-dibutyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-dibutyl-4-hydroxyphenyl)methyl]butanoic acid
• SMILES: CCCCc1cc(CC(CCSCCC(Cc2cc(CCCC)c(O)c(CCCC)c2)C(=O)O)C(=O)O)cc(CCCC)c1O
• InChI: InChI=1S/C38H58O6S/c1-5-9-13-29-21-27(22-30(35(29)39)14-10-6-2)25-33(37(41)42)17-19-45-20-18-34(38(43)44)26-28-23-31(15-11-7-3)36(40)32(24-28)16-12-8-4/h21-24,33-34,39-40H,5-20,25-26H2,1-4H3,(H,41,42)(H,43,44)
• InChIKey: MMYNUKXKQABORM-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 115.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 24
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.94
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxy-4-(3,5-dibutyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-dibutyl-4-hydroxyphenyl)methyl]butanoic acid?

The IUPAC name of 4-[3-carboxy-4-(3,5-dibutyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-dibutyl-4-hydroxyphenyl)methyl]butanoic acid (CID 23049838) is 4-[3-carboxy-4-(3,5-dibutyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-dibutyl-4-hydroxyphenyl)methyl]butanoic acid.

What is the SMILES notation for 4-[3-carboxy-4-(3,5-dibutyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-dibutyl-4-hydroxyphenyl)methyl]butanoic acid?

The canonical SMILES for 4-[3-carboxy-4-(3,5-dibutyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-dibutyl-4-hydroxyphenyl)methyl]butanoic acid is CCCCc1cc(CC(CCSCCC(Cc2cc(CCCC)c(O)c(CCCC)c2)C(=O)O)C(=O)O)cc(CCCC)c1O.

What is the InChIKey of 4-[3-carboxy-4-(3,5-dibutyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-dibutyl-4-hydroxyphenyl)methyl]butanoic acid?

The InChIKey is MMYNUKXKQABORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O6S/c1-5-9-13-29-21-27(22-30(35(29)39)14-10-6-2)25-33(37(41)42)17-19-45-20-18-34(38(43)44)26-28-23-31(15-11-7-3)36(40)32(24-28)16-12-8-4/h21-24,33-34,39-40H,5-20,25-26H2,1-4H3,(H,41,42)(H,43,44).

What are the key properties of 4-[3-carboxy-4-(3,5-dibutyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-dibutyl-4-hydroxyphenyl)methyl]butanoic acid?

4-[3-carboxy-4-(3,5-dibutyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-dibutyl-4-hydroxyphenyl)methyl]butanoic acid has a molecular weight of 642.94 g/mol, XLogP of 9.17, 24 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-carboxy-4-(3,5-dibutyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-dibutyl-4-hydroxyphenyl)methyl]butanoic acid is sourced from PubChem (CID 23049838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).