3-(3-tert-butyl-4-hydroxyphenyl)cyclohexan-1-one

C16H22O2 — CID 141374657

IUPAC3-(3-tert-butyl-4-hydroxyphenyl)cyclohexan-1-one
SMILESCC(C)(C)c1cc(C2CCCC(=O)C2)ccc1O
InChIInChI=1S/C16H22O2/c1-16(2,3)14-10-12(7-8-15(14)18)11-5-4-6-13(17)9-11/h7-8,10-11,18H,4-6,9H2,1-3H3
InChIKeyOEPWZQPOLCXGSN-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.92
Rot. Bonds1

About 3-(3-tert-butyl-4-hydroxyphenyl)cyclohexan-1-one

3-(3-tert-butyl-4-hydroxyphenyl)cyclohexan-1-one (PubChem CID 141374657) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-(3-tert-butyl-4-hydroxyphenyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(3-tert-butyl-4-hydroxyphenyl)cyclohexan-1-one
PubChem CID141374657
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3-(3-tert-butyl-4-hydroxyphenyl)cyclohexan-1-one
SMILESCC(C)(C)c1cc(C2CCCC(=O)C2)ccc1O
InChIInChI=1S/C16H22O2/c1-16(2,3)14-10-12(7-8-15(14)18)11-5-4-6-13(17)9-11/h7-8,10-11,18H,4-6,9H2,1-3H3
InChIKeyOEPWZQPOLCXGSN-UHFFFAOYSA-N
XLogP3.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-4-hydroxyphenyl)cyclohexan-1-one?
The IUPAC name of 3-(3-tert-butyl-4-hydroxyphenyl)cyclohexan-1-one (CID 141374657) is 3-(3-tert-butyl-4-hydroxyphenyl)cyclohexan-1-one.
What is the SMILES notation for 3-(3-tert-butyl-4-hydroxyphenyl)cyclohexan-1-one?
The canonical SMILES for 3-(3-tert-butyl-4-hydroxyphenyl)cyclohexan-1-one is CC(C)(C)c1cc(C2CCCC(=O)C2)ccc1O.
What is the InChIKey of 3-(3-tert-butyl-4-hydroxyphenyl)cyclohexan-1-one?
The InChIKey is OEPWZQPOLCXGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-16(2,3)14-10-12(7-8-15(14)18)11-5-4-6-13(17)9-11/h7-8,10-11,18H,4-6,9H2,1-3H3.
What are the key properties of 3-(3-tert-butyl-4-hydroxyphenyl)cyclohexan-1-one?
3-(3-tert-butyl-4-hydroxyphenyl)cyclohexan-1-one has a molecular weight of 246.35 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-4-hydroxyphenyl)cyclohexan-1-one is sourced from PubChem (CID 141374657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).