2-(4-tert-butylbenzoyl)cyclohexan-1-one

C17H22O2 — CID 67133289

IUPAC2-(4-tert-butylbenzoyl)cyclohexan-1-one
SMILESCC(C)(C)c1ccc(C(=O)C2CCCCC2=O)cc1
InChIInChI=1S/C17H22O2/c1-17(2,3)13-10-8-12(9-11-13)16(19)14-6-4-5-7-15(14)18/h8-11,14H,4-7H2,1-3H3
InChIKeyAXFJRKKEFRSIMJ-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.93
Rot. Bonds2

About 2-(4-tert-butylbenzoyl)cyclohexan-1-one

2-(4-tert-butylbenzoyl)cyclohexan-1-one (PubChem CID 67133289) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-(4-tert-butylbenzoyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(4-tert-butylbenzoyl)cyclohexan-1-one
PubChem CID67133289
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name2-(4-tert-butylbenzoyl)cyclohexan-1-one
SMILESCC(C)(C)c1ccc(C(=O)C2CCCCC2=O)cc1
InChIInChI=1S/C17H22O2/c1-17(2,3)13-10-8-12(9-11-13)16(19)14-6-4-5-7-15(14)18/h8-11,14H,4-7H2,1-3H3
InChIKeyAXFJRKKEFRSIMJ-UHFFFAOYSA-N
XLogP3.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(4-tert-butylbenzoyl)cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylbenzoyl)cyclohexan-1-one?
The IUPAC name of 2-(4-tert-butylbenzoyl)cyclohexan-1-one (CID 67133289) is 2-(4-tert-butylbenzoyl)cyclohexan-1-one.
What is the SMILES notation for 2-(4-tert-butylbenzoyl)cyclohexan-1-one?
The canonical SMILES for 2-(4-tert-butylbenzoyl)cyclohexan-1-one is CC(C)(C)c1ccc(C(=O)C2CCCCC2=O)cc1.
What is the InChIKey of 2-(4-tert-butylbenzoyl)cyclohexan-1-one?
The InChIKey is AXFJRKKEFRSIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-17(2,3)13-10-8-12(9-11-13)16(19)14-6-4-5-7-15(14)18/h8-11,14H,4-7H2,1-3H3.
What are the key properties of 2-(4-tert-butylbenzoyl)cyclohexan-1-one?
2-(4-tert-butylbenzoyl)cyclohexan-1-one has a molecular weight of 258.36 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylbenzoyl)cyclohexan-1-one is sourced from PubChem (CID 67133289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).