2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl]methyl]phenol

C39H60O3 — CID 53424930

About 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl]methyl]phenol

2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl]methyl]phenol (PubChem CID 53424930) has the molecular formula C39H60O3 and a molecular weight of 576.91 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl]methyl]phenol.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl]methyl]phenol
• PubChem CID: 53424930
• Molecular Formula: C39H60O3
• Molecular Weight: 576.91 g/mol
• Exact Mass: 576.45
• IUPAC Name: 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl]methyl]phenol
• SMILES: CC1=CC(C)(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(C)(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1O
• InChI: InChI=1S/C39H60O3/c1-24-20-38(14,21-25-16-27(34(2,3)4)31(40)28(17-25)35(5,6)7)23-39(15,33(24)42)22-26-18-29(36(8,9)10)32(41)30(19-26)37(11,12)13/h16-20,33,40-42H,21-23H2,1-15H3
• InChIKey: BUZQSUSEQHVGCB-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.91
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl]methyl]phenol?

The IUPAC name of 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl]methyl]phenol (CID 53424930) is 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl]methyl]phenol.

What is the SMILES notation for 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl]methyl]phenol?

The canonical SMILES for 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl]methyl]phenol is CC1=CC(C)(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(C)(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1O.

What is the InChIKey of 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl]methyl]phenol?

The InChIKey is BUZQSUSEQHVGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O3/c1-24-20-38(14,21-25-16-27(34(2,3)4)31(40)28(17-25)35(5,6)7)23-39(15,33(24)42)22-26-18-29(36(8,9)10)32(41)30(19-26)37(11,12)13/h16-20,33,40-42H,21-23H2,1-15H3.

What are the key properties of 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl]methyl]phenol?

2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl]methyl]phenol has a molecular weight of 576.91 g/mol, XLogP of 9.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxy-1,3,5-trimethylcyclohex-2-en-1-yl]methyl]phenol is sourced from PubChem (CID 53424930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).