2-[3-ethyl-5-(2-hydroxy-4-methylphenyl)-7-methyl-1-adamantyl]-5-methylphenol

C27H34O2 — CID 118338945

IUPAC2-[3-ethyl-5-(2-hydroxy-4-methylphenyl)-7-methyl-1-adamantyl]-5-methylphenol
SMILESCCC12CC3(C)CC(c4ccc(C)cc4O)(C1)CC(c1ccc(C)cc1O)(C3)C2
InChIInChI=1S/C27H34O2/c1-5-25-12-24(4)13-26(15-25,20-8-6-18(2)10-22(20)28)17-27(14-24,16-25)21-9-7-19(3)11-23(21)29/h6-11,28-29H,5,12-17H2,1-4H3
InChIKeySAICKOTYLUZEHH-UHFFFAOYSA-N
MW390.57 g/mol
LogP6.67
Rot. Bonds3

About 2-[3-ethyl-5-(2-hydroxy-4-methylphenyl)-7-methyl-1-adamantyl]-5-methylphenol

2-[3-ethyl-5-(2-hydroxy-4-methylphenyl)-7-methyl-1-adamantyl]-5-methylphenol (PubChem CID 118338945) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 2-[3-ethyl-5-(2-hydroxy-4-methylphenyl)-7-methyl-1-adamantyl]-5-methylphenol.

Molecular Properties

Compound Name2-[3-ethyl-5-(2-hydroxy-4-methylphenyl)-7-methyl-1-adamantyl]-5-methylphenol
PubChem CID118338945
Molecular FormulaC27H34O2
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Name2-[3-ethyl-5-(2-hydroxy-4-methylphenyl)-7-methyl-1-adamantyl]-5-methylphenol
SMILESCCC12CC3(C)CC(c4ccc(C)cc4O)(C1)CC(c1ccc(C)cc1O)(C3)C2
InChIInChI=1S/C27H34O2/c1-5-25-12-24(4)13-26(15-25,20-8-6-18(2)10-22(20)28)17-27(14-24,16-25)21-9-7-19(3)11-23(21)29/h6-11,28-29H,5,12-17H2,1-4H3
InChIKeySAICKOTYLUZEHH-UHFFFAOYSA-N
XLogP6.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(aminomethyl)cyclobutyl]-5-methylphenol
CID 82604285
5-(2-hydroxy-4-methylphenyl)-5-methyloxolan-2-one
CID 163063625
4-(2,4-dimethylphenyl)-1-ethylpiperidin-4-ol
CID 62801498
2-[(1S,3S)-3-bromo-1,2,2-trimethylcyclopentyl]-5-methylphenol
CID 163191622
2-ethyl-1,1,6-trimethyl-3,4-dihydroisoquinoline
CID 58289854
ethane;2-ethyl-5-methylphenol
CID 142001660
2-(4-chloro-1,3-dimethylcyclohexyl)-5-methylphenol
CID 23427410
2-ethyl-2,6-dimethyl-1,3-dihydroindole
CID 13401896
4-[3-(2,4-dihydroxyphenyl)-5-[3,5,7-tris(2,4-dihydroxyphenyl)-1-adamantyl]-1-adamantyl]benzene-1,3-diol
CID 87583996
bis(4-methylbenzene-1,2-diol);zirconium
CID 23558294
ethane;propane;1,1,3,3-tetramethyl-2H-inden-5-ol
CID 142016467
2-(ethylsulfanylmethyl)-5-methylphenol
CID 14452460

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-5-(2-hydroxy-4-methylphenyl)-7-methyl-1-adamantyl]-5-methylphenol?
The IUPAC name of 2-[3-ethyl-5-(2-hydroxy-4-methylphenyl)-7-methyl-1-adamantyl]-5-methylphenol (CID 118338945) is 2-[3-ethyl-5-(2-hydroxy-4-methylphenyl)-7-methyl-1-adamantyl]-5-methylphenol.
What is the SMILES notation for 2-[3-ethyl-5-(2-hydroxy-4-methylphenyl)-7-methyl-1-adamantyl]-5-methylphenol?
The canonical SMILES for 2-[3-ethyl-5-(2-hydroxy-4-methylphenyl)-7-methyl-1-adamantyl]-5-methylphenol is CCC12CC3(C)CC(c4ccc(C)cc4O)(C1)CC(c1ccc(C)cc1O)(C3)C2.
What is the InChIKey of 2-[3-ethyl-5-(2-hydroxy-4-methylphenyl)-7-methyl-1-adamantyl]-5-methylphenol?
The InChIKey is SAICKOTYLUZEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O2/c1-5-25-12-24(4)13-26(15-25,20-8-6-18(2)10-22(20)28)17-27(14-24,16-25)21-9-7-19(3)11-23(21)29/h6-11,28-29H,5,12-17H2,1-4H3.
What are the key properties of 2-[3-ethyl-5-(2-hydroxy-4-methylphenyl)-7-methyl-1-adamantyl]-5-methylphenol?
2-[3-ethyl-5-(2-hydroxy-4-methylphenyl)-7-methyl-1-adamantyl]-5-methylphenol has a molecular weight of 390.57 g/mol, XLogP of 6.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-5-(2-hydroxy-4-methylphenyl)-7-methyl-1-adamantyl]-5-methylphenol is sourced from PubChem (CID 118338945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).