4-[4-(4-hydroxyphenyl)-4-methylcyclohexyl]-2,3-dimethylphenol

C42H52O4 — CID 161406841

IUPAC4-[4-(4-hydroxyphenyl)-4-methylcyclohexyl]-2,3-dimethylphenol
SMILESCc1c(O)ccc(C2CCC(C)(c3ccc(O)cc3)CC2)c1C.Cc1c(O)ccc(C2CCC(C)(c3ccc(O)cc3)CC2)c1C
InChIInChI=1S/2C21H26O2/c2*1-14-15(2)20(23)9-8-19(14)16-10-12-21(3,13-11-16)17-4-6-18(22)7-5-17/h2*4-9,16,22-23H,10-13H2,1-3H3
InChIKeyVUYKMVHFESECRK-UHFFFAOYSA-N
MW620.87 g/mol
LogP10.66
Rot. Bonds4

About 4-[4-(4-hydroxyphenyl)-4-methylcyclohexyl]-2,3-dimethylphenol

4-[4-(4-hydroxyphenyl)-4-methylcyclohexyl]-2,3-dimethylphenol (PubChem CID 161406841) has the molecular formula C42H52O4 and a molecular weight of 620.87 g/mol. Its IUPAC name is 4-[4-(4-hydroxyphenyl)-4-methylcyclohexyl]-2,3-dimethylphenol.

Molecular Properties

Compound Name4-[4-(4-hydroxyphenyl)-4-methylcyclohexyl]-2,3-dimethylphenol
PubChem CID161406841
Molecular FormulaC42H52O4
Molecular Weight620.87 g/mol
Exact Mass620.39
IUPAC Name4-[4-(4-hydroxyphenyl)-4-methylcyclohexyl]-2,3-dimethylphenol
SMILESCc1c(O)ccc(C2CCC(C)(c3ccc(O)cc3)CC2)c1C.Cc1c(O)ccc(C2CCC(C)(c3ccc(O)cc3)CC2)c1C
InChIInChI=1S/2C21H26O2/c2*1-14-15(2)20(23)9-8-19(14)16-10-12-21(3,13-11-16)17-4-6-18(22)7-5-17/h2*4-9,16,22-23H,10-13H2,1-3H3
InChIKeyVUYKMVHFESECRK-UHFFFAOYSA-N
XLogP10.66
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.87
LogP ≤ 510.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxyphenyl)-4-methylcyclohexyl]-2,3-dimethylphenol?
The IUPAC name of 4-[4-(4-hydroxyphenyl)-4-methylcyclohexyl]-2,3-dimethylphenol (CID 161406841) is 4-[4-(4-hydroxyphenyl)-4-methylcyclohexyl]-2,3-dimethylphenol.
What is the SMILES notation for 4-[4-(4-hydroxyphenyl)-4-methylcyclohexyl]-2,3-dimethylphenol?
The canonical SMILES for 4-[4-(4-hydroxyphenyl)-4-methylcyclohexyl]-2,3-dimethylphenol is Cc1c(O)ccc(C2CCC(C)(c3ccc(O)cc3)CC2)c1C.Cc1c(O)ccc(C2CCC(C)(c3ccc(O)cc3)CC2)c1C.
What is the InChIKey of 4-[4-(4-hydroxyphenyl)-4-methylcyclohexyl]-2,3-dimethylphenol?
The InChIKey is VUYKMVHFESECRK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H26O2/c2*1-14-15(2)20(23)9-8-19(14)16-10-12-21(3,13-11-16)17-4-6-18(22)7-5-17/h2*4-9,16,22-23H,10-13H2,1-3H3.
What are the key properties of 4-[4-(4-hydroxyphenyl)-4-methylcyclohexyl]-2,3-dimethylphenol?
4-[4-(4-hydroxyphenyl)-4-methylcyclohexyl]-2,3-dimethylphenol has a molecular weight of 620.87 g/mol, XLogP of 10.66, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxyphenyl)-4-methylcyclohexyl]-2,3-dimethylphenol is sourced from PubChem (CID 161406841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).