4-tert-butyl-2-(3,4-dimethylphenoxy)cyclohexan-1-ol

C18H28O2 — CID 63472729

IUPAC4-tert-butyl-2-(3,4-dimethylphenoxy)cyclohexan-1-ol
SMILESCc1ccc(OC2CC(C(C)(C)C)CCC2O)cc1C
InChIInChI=1S/C18H28O2/c1-12-6-8-15(10-13(12)2)20-17-11-14(18(3,4)5)7-9-16(17)19/h6,8,10,14,16-17,19H,7,9,11H2,1-5H3
InChIKeyDPENFUYIJHSIKK-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.26
Rot. Bonds2

About 4-tert-butyl-2-(3,4-dimethylphenoxy)cyclohexan-1-ol

4-tert-butyl-2-(3,4-dimethylphenoxy)cyclohexan-1-ol (PubChem CID 63472729) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 4-tert-butyl-2-(3,4-dimethylphenoxy)cyclohexan-1-ol.

Molecular Properties

Compound Name4-tert-butyl-2-(3,4-dimethylphenoxy)cyclohexan-1-ol
PubChem CID63472729
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name4-tert-butyl-2-(3,4-dimethylphenoxy)cyclohexan-1-ol
SMILESCc1ccc(OC2CC(C(C)(C)C)CCC2O)cc1C
InChIInChI=1S/C18H28O2/c1-12-6-8-15(10-13(12)2)20-17-11-14(18(3,4)5)7-9-16(17)19/h6,8,10,14,16-17,19H,7,9,11H2,1-5H3
InChIKeyDPENFUYIJHSIKK-UHFFFAOYSA-N
XLogP4.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3,4-dimethylphenoxy)cyclohexan-1-ol?
The IUPAC name of 4-tert-butyl-2-(3,4-dimethylphenoxy)cyclohexan-1-ol (CID 63472729) is 4-tert-butyl-2-(3,4-dimethylphenoxy)cyclohexan-1-ol.
What is the SMILES notation for 4-tert-butyl-2-(3,4-dimethylphenoxy)cyclohexan-1-ol?
The canonical SMILES for 4-tert-butyl-2-(3,4-dimethylphenoxy)cyclohexan-1-ol is Cc1ccc(OC2CC(C(C)(C)C)CCC2O)cc1C.
What is the InChIKey of 4-tert-butyl-2-(3,4-dimethylphenoxy)cyclohexan-1-ol?
The InChIKey is DPENFUYIJHSIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-12-6-8-15(10-13(12)2)20-17-11-14(18(3,4)5)7-9-16(17)19/h6,8,10,14,16-17,19H,7,9,11H2,1-5H3.
What are the key properties of 4-tert-butyl-2-(3,4-dimethylphenoxy)cyclohexan-1-ol?
4-tert-butyl-2-(3,4-dimethylphenoxy)cyclohexan-1-ol has a molecular weight of 276.42 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3,4-dimethylphenoxy)cyclohexan-1-ol is sourced from PubChem (CID 63472729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).