2-(4-chloro-1,3-dimethylcyclohexyl)-5-methylphenol

C15H21ClO — CID 23427410

IUPAC2-(4-chloro-1,3-dimethylcyclohexyl)-5-methylphenol
SMILESCc1ccc(C2(C)CCC(Cl)C(C)C2)c(O)c1
InChIInChI=1S/C15H21ClO/c1-10-4-5-12(14(17)8-10)15(3)7-6-13(16)11(2)9-15/h4-5,8,11,13,17H,6-7,9H2,1-3H3
InChIKeyKRDAIFYYHXUHSK-UHFFFAOYSA-N
MW252.78 g/mol
LogP4.39
Rot. Bonds1

About 2-(4-chloro-1,3-dimethylcyclohexyl)-5-methylphenol

2-(4-chloro-1,3-dimethylcyclohexyl)-5-methylphenol (PubChem CID 23427410) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 2-(4-chloro-1,3-dimethylcyclohexyl)-5-methylphenol.

Molecular Properties

Compound Name2-(4-chloro-1,3-dimethylcyclohexyl)-5-methylphenol
PubChem CID23427410
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name2-(4-chloro-1,3-dimethylcyclohexyl)-5-methylphenol
SMILESCc1ccc(C2(C)CCC(Cl)C(C)C2)c(O)c1
InChIInChI=1S/C15H21ClO/c1-10-4-5-12(14(17)8-10)15(3)7-6-13(16)11(2)9-15/h4-5,8,11,13,17H,6-7,9H2,1-3H3
InChIKeyKRDAIFYYHXUHSK-UHFFFAOYSA-N
XLogP4.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-dimethylcyclohexyl)-5-methylphenol?
The IUPAC name of 2-(4-chloro-1,3-dimethylcyclohexyl)-5-methylphenol (CID 23427410) is 2-(4-chloro-1,3-dimethylcyclohexyl)-5-methylphenol.
What is the SMILES notation for 2-(4-chloro-1,3-dimethylcyclohexyl)-5-methylphenol?
The canonical SMILES for 2-(4-chloro-1,3-dimethylcyclohexyl)-5-methylphenol is Cc1ccc(C2(C)CCC(Cl)C(C)C2)c(O)c1.
What is the InChIKey of 2-(4-chloro-1,3-dimethylcyclohexyl)-5-methylphenol?
The InChIKey is KRDAIFYYHXUHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-10-4-5-12(14(17)8-10)15(3)7-6-13(16)11(2)9-15/h4-5,8,11,13,17H,6-7,9H2,1-3H3.
What are the key properties of 2-(4-chloro-1,3-dimethylcyclohexyl)-5-methylphenol?
2-(4-chloro-1,3-dimethylcyclohexyl)-5-methylphenol has a molecular weight of 252.78 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-dimethylcyclohexyl)-5-methylphenol is sourced from PubChem (CID 23427410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).