4-[5-ethyl-1-(4-hydroxy-3-methylphenyl)-2-adamantyl]-2-methylphenol

C26H32O2 — CID 141444538

IUPAC4-[5-ethyl-1-(4-hydroxy-3-methylphenyl)-2-adamantyl]-2-methylphenol
SMILESCCC12CC3CC(C1)C(c1ccc(O)c(C)c1)C(c1ccc(O)c(C)c1)(C3)C2
InChIInChI=1S/C26H32O2/c1-4-25-12-18-11-20(14-25)24(19-5-7-22(27)16(2)9-19)26(13-18,15-25)21-6-8-23(28)17(3)10-21/h5-10,18,20,24,27-28H,4,11-15H2,1-3H3
InChIKeyJABNADBTWGGMBP-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.36
Rot. Bonds3

About 4-[5-ethyl-1-(4-hydroxy-3-methylphenyl)-2-adamantyl]-2-methylphenol

4-[5-ethyl-1-(4-hydroxy-3-methylphenyl)-2-adamantyl]-2-methylphenol (PubChem CID 141444538) has the molecular formula C26H32O2 and a molecular weight of 376.54 g/mol. Its IUPAC name is 4-[5-ethyl-1-(4-hydroxy-3-methylphenyl)-2-adamantyl]-2-methylphenol.

Molecular Properties

Compound Name4-[5-ethyl-1-(4-hydroxy-3-methylphenyl)-2-adamantyl]-2-methylphenol
PubChem CID141444538
Molecular FormulaC26H32O2
Molecular Weight376.54 g/mol
Exact Mass376.24
IUPAC Name4-[5-ethyl-1-(4-hydroxy-3-methylphenyl)-2-adamantyl]-2-methylphenol
SMILESCCC12CC3CC(C1)C(c1ccc(O)c(C)c1)C(c1ccc(O)c(C)c1)(C3)C2
InChIInChI=1S/C26H32O2/c1-4-25-12-18-11-20(14-25)24(19-5-7-22(27)16(2)9-19)26(13-18,15-25)21-6-8-23(28)17(3)10-21/h5-10,18,20,24,27-28H,4,11-15H2,1-3H3
InChIKeyJABNADBTWGGMBP-UHFFFAOYSA-N
XLogP6.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-ethyl-1-(4-hydroxy-3-methylphenyl)-2-adamantyl]-2-methylphenol?
The IUPAC name of 4-[5-ethyl-1-(4-hydroxy-3-methylphenyl)-2-adamantyl]-2-methylphenol (CID 141444538) is 4-[5-ethyl-1-(4-hydroxy-3-methylphenyl)-2-adamantyl]-2-methylphenol.
What is the SMILES notation for 4-[5-ethyl-1-(4-hydroxy-3-methylphenyl)-2-adamantyl]-2-methylphenol?
The canonical SMILES for 4-[5-ethyl-1-(4-hydroxy-3-methylphenyl)-2-adamantyl]-2-methylphenol is CCC12CC3CC(C1)C(c1ccc(O)c(C)c1)C(c1ccc(O)c(C)c1)(C3)C2.
What is the InChIKey of 4-[5-ethyl-1-(4-hydroxy-3-methylphenyl)-2-adamantyl]-2-methylphenol?
The InChIKey is JABNADBTWGGMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O2/c1-4-25-12-18-11-20(14-25)24(19-5-7-22(27)16(2)9-19)26(13-18,15-25)21-6-8-23(28)17(3)10-21/h5-10,18,20,24,27-28H,4,11-15H2,1-3H3.
What are the key properties of 4-[5-ethyl-1-(4-hydroxy-3-methylphenyl)-2-adamantyl]-2-methylphenol?
4-[5-ethyl-1-(4-hydroxy-3-methylphenyl)-2-adamantyl]-2-methylphenol has a molecular weight of 376.54 g/mol, XLogP of 6.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethyl-1-(4-hydroxy-3-methylphenyl)-2-adamantyl]-2-methylphenol is sourced from PubChem (CID 141444538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).