6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-nitrosophenyl)propanoate

C40H61NO6 — CID 142899910

About 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-nitrosophenyl)propanoate

6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-nitrosophenyl)propanoate (PubChem CID 142899910) has the molecular formula C40H61NO6 and a molecular weight of 651.93 g/mol. Its IUPAC name is 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-nitrosophenyl)propanoate.

Molecular Properties

• Compound Name: 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-nitrosophenyl)propanoate
• PubChem CID: 142899910
• Molecular Formula: C40H61NO6
• Molecular Weight: 651.93 g/mol
• Exact Mass: 651.45
• IUPAC Name: 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-nitrosophenyl)propanoate
• SMILES: CC(C)(C)c1cc(CCC(=O)OCCCCCCOC(=O)CCc2cc(C(C)(C)C)c(N=O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C40H61NO6/c1-37(2,3)29-23-27(24-30(35(29)41-45)38(4,5)6)17-19-33(42)46-21-15-13-14-16-22-47-34(43)20-18-28-25-31(39(7,8)9)36(44)32(26-28)40(10,11)12/h23-26,44H,13-22H2,1-12H3
• InChIKey: LFCYOLDIEQPNAJ-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 102.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.93
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-nitrosophenyl)propanoate?

The IUPAC name of 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-nitrosophenyl)propanoate (CID 142899910) is 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-nitrosophenyl)propanoate.

What is the SMILES notation for 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-nitrosophenyl)propanoate?

The canonical SMILES for 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-nitrosophenyl)propanoate is CC(C)(C)c1cc(CCC(=O)OCCCCCCOC(=O)CCc2cc(C(C)(C)C)c(N=O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.

What is the InChIKey of 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-nitrosophenyl)propanoate?

The InChIKey is LFCYOLDIEQPNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61NO6/c1-37(2,3)29-23-27(24-30(35(29)41-45)38(4,5)6)17-19-33(42)46-21-15-13-14-16-22-47-34(43)20-18-28-25-31(39(7,8)9)36(44)32(26-28)40(10,11)12/h23-26,44H,13-22H2,1-12H3.

What are the key properties of 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-nitrosophenyl)propanoate?

6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-nitrosophenyl)propanoate has a molecular weight of 651.93 g/mol, XLogP of 10.19, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-nitrosophenyl)propanoate is sourced from PubChem (CID 142899910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).