(2R)-2-butanoyl-4,4-dichloro-5,5-dimethylcyclohexane-1,3-dione

C12H16Cl2O3 — CID 98389785

IUPAC(2R)-2-butanoyl-4,4-dichloro-5,5-dimethylcyclohexane-1,3-dione
SMILESCCCC(=O)[C@@H]1C(=O)CC(C)(C)C(Cl)(Cl)C1=O
InChIInChI=1S/C12H16Cl2O3/c1-4-5-7(15)9-8(16)6-11(2,3)12(13,14)10(9)17/h9H,4-6H2,1-3H3/t9-/m1/s1
InChIKeyKULYEVPPSRMWMX-SECBINFHSA-N
MW279.16 g/mol
LogP2.71
Rot. Bonds3

About (2R)-2-butanoyl-4,4-dichloro-5,5-dimethylcyclohexane-1,3-dione

(2R)-2-butanoyl-4,4-dichloro-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 98389785) has the molecular formula C12H16Cl2O3 and a molecular weight of 279.16 g/mol. Its IUPAC name is (2R)-2-butanoyl-4,4-dichloro-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name(2R)-2-butanoyl-4,4-dichloro-5,5-dimethylcyclohexane-1,3-dione
PubChem CID98389785
Molecular FormulaC12H16Cl2O3
Molecular Weight279.16 g/mol
Exact Mass278.05
IUPAC Name(2R)-2-butanoyl-4,4-dichloro-5,5-dimethylcyclohexane-1,3-dione
SMILESCCCC(=O)[C@@H]1C(=O)CC(C)(C)C(Cl)(Cl)C1=O
InChIInChI=1S/C12H16Cl2O3/c1-4-5-7(15)9-8(16)6-11(2,3)12(13,14)10(9)17/h9H,4-6H2,1-3H3/t9-/m1/s1
InChIKeyKULYEVPPSRMWMX-SECBINFHSA-N
XLogP2.71
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-butanoyl-4,4-dichloro-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of (2R)-2-butanoyl-4,4-dichloro-5,5-dimethylcyclohexane-1,3-dione (CID 98389785) is (2R)-2-butanoyl-4,4-dichloro-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for (2R)-2-butanoyl-4,4-dichloro-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for (2R)-2-butanoyl-4,4-dichloro-5,5-dimethylcyclohexane-1,3-dione is CCCC(=O)[C@@H]1C(=O)CC(C)(C)C(Cl)(Cl)C1=O.
What is the InChIKey of (2R)-2-butanoyl-4,4-dichloro-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is KULYEVPPSRMWMX-SECBINFHSA-N. The full InChI is InChI=1S/C12H16Cl2O3/c1-4-5-7(15)9-8(16)6-11(2,3)12(13,14)10(9)17/h9H,4-6H2,1-3H3/t9-/m1/s1.
What are the key properties of (2R)-2-butanoyl-4,4-dichloro-5,5-dimethylcyclohexane-1,3-dione?
(2R)-2-butanoyl-4,4-dichloro-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 279.16 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-butanoyl-4,4-dichloro-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 98389785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).