2-acetyl-2-chlorocyclohexane-1,3-dione

C8H9ClO3 — CID 13483316

IUPAC2-acetyl-2-chlorocyclohexane-1,3-dione
SMILESCC(=O)C1(Cl)C(=O)CCCC1=O
InChIInChI=1S/C8H9ClO3/c1-5(10)8(9)6(11)3-2-4-7(8)12/h2-4H2,1H3
InChIKeySICFAHQQBUXWHJ-UHFFFAOYSA-N
MW188.61 g/mol
LogP0.88
Rot. Bonds1

About 2-acetyl-2-chlorocyclohexane-1,3-dione

2-acetyl-2-chlorocyclohexane-1,3-dione (PubChem CID 13483316) has the molecular formula C8H9ClO3 and a molecular weight of 188.61 g/mol. Its IUPAC name is 2-acetyl-2-chlorocyclohexane-1,3-dione.

Molecular Properties

Compound Name2-acetyl-2-chlorocyclohexane-1,3-dione
PubChem CID13483316
Molecular FormulaC8H9ClO3
Molecular Weight188.61 g/mol
Exact Mass188.02
IUPAC Name2-acetyl-2-chlorocyclohexane-1,3-dione
SMILESCC(=O)C1(Cl)C(=O)CCCC1=O
InChIInChI=1S/C8H9ClO3/c1-5(10)8(9)6(11)3-2-4-7(8)12/h2-4H2,1H3
InChIKeySICFAHQQBUXWHJ-UHFFFAOYSA-N
XLogP0.88
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methyl-2,6-dioxocyclohexyl)propanoate
CID 57373667
1-chloro-2-oxocyclopentane-1-carbonyl chloride
CID 45081531
2-methyl-2-(4-oxopentan-2-yl)cyclohexane-1,3-dione
CID 13184068
2-methyl-2-(4-oxopentyl)cyclohexane-1,3-dione
CID 18348313
sodium;2,2-dimethylcyclohexane-1,3-dione;hydride
CID 173462219
2-acetyl-2-methylcyclopropan-1-one
CID 58194854
2-tert-butyl-2-(2-oxobutyl)cyclohexane-1,3-dione
CID 175226922
methyl 7-(1-chloro-2,6-dioxocyclohexyl)hept-5-ynoate
CID 54478231
cyclopropanone;propan-2-one
CID 68522509
2,2-dimethylcyclohexan-1-one;propanoic acid
CID 70117547
(2R)-2-hydroxy-2-methylcyclopentan-1-one
CID 13397596
2,2,3,3-tetrachlorocyclohexan-1-one
CID 54555394

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-chlorocyclohexane-1,3-dione?
The IUPAC name of 2-acetyl-2-chlorocyclohexane-1,3-dione (CID 13483316) is 2-acetyl-2-chlorocyclohexane-1,3-dione.
What is the SMILES notation for 2-acetyl-2-chlorocyclohexane-1,3-dione?
The canonical SMILES for 2-acetyl-2-chlorocyclohexane-1,3-dione is CC(=O)C1(Cl)C(=O)CCCC1=O.
What is the InChIKey of 2-acetyl-2-chlorocyclohexane-1,3-dione?
The InChIKey is SICFAHQQBUXWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO3/c1-5(10)8(9)6(11)3-2-4-7(8)12/h2-4H2,1H3.
What are the key properties of 2-acetyl-2-chlorocyclohexane-1,3-dione?
2-acetyl-2-chlorocyclohexane-1,3-dione has a molecular weight of 188.61 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-chlorocyclohexane-1,3-dione is sourced from PubChem (CID 13483316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).