5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butylphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid

C36H54O4S2 — CID 142183235

About 5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butylphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid

5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butylphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid (PubChem CID 142183235) has the molecular formula C36H54O4S2 and a molecular weight of 614.96 g/mol. Its IUPAC name is 5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butylphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butylphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid
• PubChem CID: 142183235
• Molecular Formula: C36H54O4S2
• Molecular Weight: 614.96 g/mol
• Exact Mass: 614.35
• IUPAC Name: 5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butylphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid
• SMILES: CC(C)(Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C36H54O4S2/c1-32(2,3)23-18-24(33(4,5)6)20-25(19-23)41-36(13,14)42-26-21-27(34(7,8)9)31(28(22-26)35(10,11)12)40-30(39)17-15-16-29(37)38/h18-22H,15-17H2,1-14H3,(H,37,38)
• InChIKey: AGXOPIBQMIIDGZ-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.96
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butylphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid?

The IUPAC name of 5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butylphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid (CID 142183235) is 5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butylphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid.

What is the SMILES notation for 5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butylphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid?

The canonical SMILES for 5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butylphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid is CC(C)(Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butylphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid?

The InChIKey is AGXOPIBQMIIDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O4S2/c1-32(2,3)23-18-24(33(4,5)6)20-25(19-23)41-36(13,14)42-26-21-27(34(7,8)9)31(28(22-26)35(10,11)12)40-30(39)17-15-16-29(37)38/h18-22H,15-17H2,1-14H3,(H,37,38).

What are the key properties of 5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butylphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid?

5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butylphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid has a molecular weight of 614.96 g/mol, XLogP of 10.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butylphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid is sourced from PubChem (CID 142183235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).