2,6-bis(1-adamantyl)-4-methylphenol

C27H36O — CID 4686402

IUPAC2,6-bis(1-adamantyl)-4-methylphenol
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)c(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C27H36O/c1-16-2-23(26-10-17-4-18(11-26)6-19(5-17)12-26)25(28)24(3-16)27-13-20-7-21(14-27)9-22(8-20)15-27/h2-3,17-22,28H,4-15H2,1H3
InChIKeyVWIRTIOPQOUDHB-UHFFFAOYSA-N
MW376.58 g/mol
LogP6.64
Rot. Bonds2

About 2,6-bis(1-adamantyl)-4-methylphenol

2,6-bis(1-adamantyl)-4-methylphenol (PubChem CID 4686402) has the molecular formula C27H36O and a molecular weight of 376.58 g/mol. Its IUPAC name is 2,6-bis(1-adamantyl)-4-methylphenol.

Molecular Properties

Compound Name2,6-bis(1-adamantyl)-4-methylphenol
PubChem CID4686402
Molecular FormulaC27H36O
Molecular Weight376.58 g/mol
Exact Mass376.28
IUPAC Name2,6-bis(1-adamantyl)-4-methylphenol
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)c(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C27H36O/c1-16-2-23(26-10-17-4-18(11-26)6-19(5-17)12-26)25(28)24(3-16)27-13-20-7-21(14-27)9-22(8-20)15-27/h2-3,17-22,28H,4-15H2,1H3
InChIKeyVWIRTIOPQOUDHB-UHFFFAOYSA-N
XLogP6.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(1-adamantyl)-4-methylphenol?
The IUPAC name of 2,6-bis(1-adamantyl)-4-methylphenol (CID 4686402) is 2,6-bis(1-adamantyl)-4-methylphenol.
What is the SMILES notation for 2,6-bis(1-adamantyl)-4-methylphenol?
The canonical SMILES for 2,6-bis(1-adamantyl)-4-methylphenol is Cc1cc(C23CC4CC(CC(C4)C2)C3)c(O)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2,6-bis(1-adamantyl)-4-methylphenol?
The InChIKey is VWIRTIOPQOUDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O/c1-16-2-23(26-10-17-4-18(11-26)6-19(5-17)12-26)25(28)24(3-16)27-13-20-7-21(14-27)9-22(8-20)15-27/h2-3,17-22,28H,4-15H2,1H3.
What are the key properties of 2,6-bis(1-adamantyl)-4-methylphenol?
2,6-bis(1-adamantyl)-4-methylphenol has a molecular weight of 376.58 g/mol, XLogP of 6.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(1-adamantyl)-4-methylphenol is sourced from PubChem (CID 4686402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).