2-acetyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione

C17H20O3 — CID 71412058

IUPAC2-acetyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
SMILESCC(=O)C1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O
InChIInChI=1S/C17H20O3/c1-9-5-10(2)16(11(3)6-9)13-7-14(19)17(12(4)18)15(20)8-13/h5-6,13,17H,7-8H2,1-4H3
InChIKeyKGWLQSZEIVHARM-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.83
Rot. Bonds2

About 2-acetyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione

2-acetyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione (PubChem CID 71412058) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-acetyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-acetyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
PubChem CID71412058
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name2-acetyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
SMILESCC(=O)C1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O
InChIInChI=1S/C17H20O3/c1-9-5-10(2)16(11(3)6-9)13-7-14(19)17(12(4)18)15(20)8-13/h5-6,13,17H,7-8H2,1-4H3
InChIKeyKGWLQSZEIVHARM-UHFFFAOYSA-N
XLogP2.83
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-Dimethyl-phenyl)-2-phenyl-ethane-1,2-dione
CID 2427416
2,4,6-Trimethylbenzophenone
CID 70380
1,2-Bis(2,4,6-trimethylphenyl)ethane-1,2-dione
CID 1972026
2,2,4,4-Tetramethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione
CID 70584010
Salvisyrianone
CID 11771368
Mansonone C
CID 21742
7-Methyl-8-(4-Methylpent-3-Enyl)-3-Propan-2-Ylnaphthalene-1,2-Dione
CID 372741
1,3-Cyclohexanedione, 5-phenyl-
CID 568962
1-(2,3,5,6-Tetramethyl-phenyl)-ethanone
CID 252692
13-Methyl-4,4-bisnor-8,11,13-podocarpatrien-3-one
CID 6708561
2',4',6'-Trimethylchalcone
CID 5355477
5-(3-Methylphenyl)cyclohexane-1,3-dione
CID 17606574

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 2-acetyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione (CID 71412058) is 2-acetyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-acetyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-acetyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione is CC(=O)C1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O.
What is the InChIKey of 2-acetyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The InChIKey is KGWLQSZEIVHARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-9-5-10(2)16(11(3)6-9)13-7-14(19)17(12(4)18)15(20)8-13/h5-6,13,17H,7-8H2,1-4H3.
What are the key properties of 2-acetyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
2-acetyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione has a molecular weight of 272.34 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 71412058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).