6-[4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoyl]oxyhexyl 4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoate

C36H50O8 — CID 90170016

About 6-[4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoyl]oxyhexyl 4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoate

6-[4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoyl]oxyhexyl 4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoate (PubChem CID 90170016) has the molecular formula C36H50O8 and a molecular weight of 610.79 g/mol. Its IUPAC name is 6-[4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoyl]oxyhexyl 4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoate.

Molecular Properties

• Compound Name: 6-[4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoyl]oxyhexyl 4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoate
• PubChem CID: 90170016
• Molecular Formula: C36H50O8
• Molecular Weight: 610.79 g/mol
• Exact Mass: 610.35
• IUPAC Name: 6-[4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoyl]oxyhexyl 4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoate
• SMILES: Cc1cc(C(=O)CCC(=O)OCCCCCCOC(=O)CCC(=O)c2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C36H50O8/c1-23-19-25(33(41)27(21-23)35(3,4)5)29(37)13-15-31(39)43-17-11-9-10-12-18-44-32(40)16-14-30(38)26-20-24(2)22-28(34(26)42)36(6,7)8/h19-22,41-42H,9-18H2,1-8H3
• InChIKey: PMCBVFDWCGZFHA-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.79
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoyl]oxyhexyl 4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoate?

The IUPAC name of 6-[4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoyl]oxyhexyl 4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoate (CID 90170016) is 6-[4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoyl]oxyhexyl 4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoate.

What is the SMILES notation for 6-[4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoyl]oxyhexyl 4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoate?

The canonical SMILES for 6-[4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoyl]oxyhexyl 4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoate is Cc1cc(C(=O)CCC(=O)OCCCCCCOC(=O)CCC(=O)c2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 6-[4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoyl]oxyhexyl 4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoate?

The InChIKey is PMCBVFDWCGZFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O8/c1-23-19-25(33(41)27(21-23)35(3,4)5)29(37)13-15-31(39)43-17-11-9-10-12-18-44-32(40)16-14-30(38)26-20-24(2)22-28(34(26)42)36(6,7)8/h19-22,41-42H,9-18H2,1-8H3.

What are the key properties of 6-[4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoyl]oxyhexyl 4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoate?

6-[4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoyl]oxyhexyl 4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoate has a molecular weight of 610.79 g/mol, XLogP of 7.58, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoyl]oxyhexyl 4-(3-tert-butyl-2-hydroxy-5-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 90170016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).