2,4-dicyclohexyl-5-methylphenol;2,4,5-triethylphenol

C31H46O2 — CID 142247556

IUPAC2,4-dicyclohexyl-5-methylphenol;2,4,5-triethylphenol
SMILESCCc1cc(CC)c(CC)cc1O.Cc1cc(O)c(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C19H28O.C12H18O/c1-14-12-19(20)18(16-10-6-3-7-11-16)13-17(14)15-8-4-2-5-9-15;1-4-9-7-11(6-3)12(13)8-10(9)5-2/h12-13,15-16,20H,2-11H2,1H3;7-8,13H,4-6H2,1-3H3
InChIKeyJQOJOBIGKORMPC-UHFFFAOYSA-N
MW450.71 g/mol
LogP8.88
Rot. Bonds5

About 2,4-dicyclohexyl-5-methylphenol;2,4,5-triethylphenol

2,4-dicyclohexyl-5-methylphenol;2,4,5-triethylphenol (PubChem CID 142247556) has the molecular formula C31H46O2 and a molecular weight of 450.71 g/mol. Its IUPAC name is 2,4-dicyclohexyl-5-methylphenol;2,4,5-triethylphenol.

Molecular Properties

Compound Name2,4-dicyclohexyl-5-methylphenol;2,4,5-triethylphenol
PubChem CID142247556
Molecular FormulaC31H46O2
Molecular Weight450.71 g/mol
Exact Mass450.35
IUPAC Name2,4-dicyclohexyl-5-methylphenol;2,4,5-triethylphenol
SMILESCCc1cc(CC)c(CC)cc1O.Cc1cc(O)c(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C19H28O.C12H18O/c1-14-12-19(20)18(16-10-6-3-7-11-16)13-17(14)15-8-4-2-5-9-15;1-4-9-7-11(6-3)12(13)8-10(9)5-2/h12-13,15-16,20H,2-11H2,1H3;7-8,13H,4-6H2,1-3H3
InChIKeyJQOJOBIGKORMPC-UHFFFAOYSA-N
XLogP8.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dicyclohexyl-5-methylphenol;2,4,5-triethylphenol?
The IUPAC name of 2,4-dicyclohexyl-5-methylphenol;2,4,5-triethylphenol (CID 142247556) is 2,4-dicyclohexyl-5-methylphenol;2,4,5-triethylphenol.
What is the SMILES notation for 2,4-dicyclohexyl-5-methylphenol;2,4,5-triethylphenol?
The canonical SMILES for 2,4-dicyclohexyl-5-methylphenol;2,4,5-triethylphenol is CCc1cc(CC)c(CC)cc1O.Cc1cc(O)c(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 2,4-dicyclohexyl-5-methylphenol;2,4,5-triethylphenol?
The InChIKey is JQOJOBIGKORMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O.C12H18O/c1-14-12-19(20)18(16-10-6-3-7-11-16)13-17(14)15-8-4-2-5-9-15;1-4-9-7-11(6-3)12(13)8-10(9)5-2/h12-13,15-16,20H,2-11H2,1H3;7-8,13H,4-6H2,1-3H3.
What are the key properties of 2,4-dicyclohexyl-5-methylphenol;2,4,5-triethylphenol?
2,4-dicyclohexyl-5-methylphenol;2,4,5-triethylphenol has a molecular weight of 450.71 g/mol, XLogP of 8.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dicyclohexyl-5-methylphenol;2,4,5-triethylphenol is sourced from PubChem (CID 142247556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).