5-(4-tert-butylphenyl)cyclohexane-1,3-dione

C16H20O2 — CID 3352663

IUPAC5-(4-tert-butylphenyl)cyclohexane-1,3-dione
SMILESCC(C)(C)c1ccc(C2CC(=O)CC(=O)C2)cc1
InChIInChI=1S/C16H20O2/c1-16(2,3)13-6-4-11(5-7-13)12-8-14(17)10-15(18)9-12/h4-7,12H,8-10H2,1-3H3
InChIKeyDOBCYMOHKDQMLM-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.39
Rot. Bonds1

About 5-(4-tert-butylphenyl)cyclohexane-1,3-dione

5-(4-tert-butylphenyl)cyclohexane-1,3-dione (PubChem CID 3352663) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)cyclohexane-1,3-dione
PubChem CID3352663
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name5-(4-tert-butylphenyl)cyclohexane-1,3-dione
SMILESCC(C)(C)c1ccc(C2CC(=O)CC(=O)C2)cc1
InChIInChI=1S/C16H20O2/c1-16(2,3)13-6-4-11(5-7-13)12-8-14(17)10-15(18)9-12/h4-7,12H,8-10H2,1-3H3
InChIKeyDOBCYMOHKDQMLM-UHFFFAOYSA-N
XLogP3.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(4-tert-butylphenyl)cyclohexane-1,3-dione 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 5-(4-tert-butylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(4-tert-butylphenyl)cyclohexane-1,3-dione (CID 3352663) is 5-(4-tert-butylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(4-tert-butylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(4-tert-butylphenyl)cyclohexane-1,3-dione is CC(C)(C)c1ccc(C2CC(=O)CC(=O)C2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)cyclohexane-1,3-dione?
The InChIKey is DOBCYMOHKDQMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-16(2,3)13-6-4-11(5-7-13)12-8-14(17)10-15(18)9-12/h4-7,12H,8-10H2,1-3H3.
What are the key properties of 5-(4-tert-butylphenyl)cyclohexane-1,3-dione?
5-(4-tert-butylphenyl)cyclohexane-1,3-dione has a molecular weight of 244.33 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 3352663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).