2-(2,4-dichlorobenzoyl)-4,6-dimethylcyclohexane-1,3-dione

C15H14Cl2O3 — CID 14749824

IUPAC2-(2,4-dichlorobenzoyl)-4,6-dimethylcyclohexane-1,3-dione
SMILESCC1CC(C)C(=O)C(C(=O)c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C15H14Cl2O3/c1-7-5-8(2)14(19)12(13(7)18)15(20)10-4-3-9(16)6-11(10)17/h3-4,6-8,12H,5H2,1-2H3
InChIKeyDFPOFZGPFJXSDH-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.61
Rot. Bonds2

About 2-(2,4-dichlorobenzoyl)-4,6-dimethylcyclohexane-1,3-dione

2-(2,4-dichlorobenzoyl)-4,6-dimethylcyclohexane-1,3-dione (PubChem CID 14749824) has the molecular formula C15H14Cl2O3 and a molecular weight of 313.18 g/mol. Its IUPAC name is 2-(2,4-dichlorobenzoyl)-4,6-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dichlorobenzoyl)-4,6-dimethylcyclohexane-1,3-dione
PubChem CID14749824
Molecular FormulaC15H14Cl2O3
Molecular Weight313.18 g/mol
Exact Mass312.03
IUPAC Name2-(2,4-dichlorobenzoyl)-4,6-dimethylcyclohexane-1,3-dione
SMILESCC1CC(C)C(=O)C(C(=O)c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C15H14Cl2O3/c1-7-5-8(2)14(19)12(13(7)18)15(20)10-4-3-9(16)6-11(10)17/h3-4,6-8,12H,5H2,1-2H3
InChIKeyDFPOFZGPFJXSDH-UHFFFAOYSA-N
XLogP3.61
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.61
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

4-(2,4-dichlorobenzoyl)thiane-3,5-dione
CID 14072889
cyclobutyl-(2,4-dichlorophenyl)methanone
CID 24724148
3-(2,4-dichlorobenzoyl)-1H-pyridine-2,4-dione
CID 19417352
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4-dichlorophenyl)methanone
CID 66396102
(2,4-dichlorophenyl)-(thiolan-2-yl)methanone
CID 14667238
1-(2,4-dichlorophenyl)(214C)ethanone
CID 10750217
(2,4-dichlorophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662344
sodium (2,4-dichlorobenzoyl)azanide
CID 143659946
(2,4-dichlorophenyl)-(2,5-dichlorophenyl)methanone
CID 43344575
(2,4-dichlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671362
2,4-dichloro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzamide
CID 673817
1-(2,4-dichlorophenyl)-2-(2,3,5-trimethylpiperidin-1-yl)ethanone
CID 114594194

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorobenzoyl)-4,6-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(2,4-dichlorobenzoyl)-4,6-dimethylcyclohexane-1,3-dione (CID 14749824) is 2-(2,4-dichlorobenzoyl)-4,6-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(2,4-dichlorobenzoyl)-4,6-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(2,4-dichlorobenzoyl)-4,6-dimethylcyclohexane-1,3-dione is CC1CC(C)C(=O)C(C(=O)c2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of 2-(2,4-dichlorobenzoyl)-4,6-dimethylcyclohexane-1,3-dione?
The InChIKey is DFPOFZGPFJXSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2O3/c1-7-5-8(2)14(19)12(13(7)18)15(20)10-4-3-9(16)6-11(10)17/h3-4,6-8,12H,5H2,1-2H3.
What are the key properties of 2-(2,4-dichlorobenzoyl)-4,6-dimethylcyclohexane-1,3-dione?
2-(2,4-dichlorobenzoyl)-4,6-dimethylcyclohexane-1,3-dione has a molecular weight of 313.18 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorobenzoyl)-4,6-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 14749824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).